mirror of
https://github.com/rdkit/rdkit.git
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330 lines
49 KiB
SQL
Executable File
330 lines
49 KiB
SQL
Executable File
--
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-- PostgreSQL database dump
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--
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\connect - sysdba
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SET search_path = public, pg_catalog;
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--
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-- TOC entry 2 (OID 169224)
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-- Name: atomic_data; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE atomic_data (
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num integer,
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name character varying(2),
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config character varying(26),
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esup double precision,
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esdown double precision,
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epup double precision,
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epdown double precision,
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edup double precision,
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eddown double precision,
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efup double precision,
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efdown double precision,
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des double precision,
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dep double precision,
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ded double precision,
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def double precision,
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atomic_rad double precision,
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cov_rad double precision,
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slater_atomic_rad double precision,
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a_r_electroneg double precision,
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pauling_electroneg double precision,
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atomic_mass double precision,
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first_ip double precision,
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electron_affinity double precision,
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pearson_electroneg double precision,
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pearson_hardness double precision,
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polarizability double precision,
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mendeleev_number integer,
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miedema_phi double precision,
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miedema_n double precision,
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miedema_v double precision,
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metaltype integer,
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m_b_electroneg double precision,
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pp_core_radii_sum double precision,
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dh298 integer,
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mp integer,
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bp integer,
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density double precision,
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r_metallic double precision
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);
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--
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-- TOC entry 3 (OID 169318)
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-- Name: lsd_data; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE lsd_data (
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num integer,
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name character varying(2),
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config character varying(26),
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esup double precision,
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esdown double precision,
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epup double precision,
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epdown double precision,
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edup double precision,
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eddown double precision,
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efup double precision,
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efdown double precision,
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des double precision,
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dep double precision,
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ded double precision,
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def double precision
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);
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--
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-- TOC entry 4 (OID 169458)
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-- Name: source_notes; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE source_notes (
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property character varying(18),
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notes character varying(99),
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units character varying(13),
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source character varying(73)
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);
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--
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-- Data for TOC entry 5 (OID 169224)
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-- Name: atomic_data; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY atomic_data (num, name, config, esup, esdown, epup, epdown, edup, eddown, efup, efdown, des, dep, ded, def, atomic_rad, cov_rad, slater_atomic_rad, a_r_electroneg, pauling_electroneg, atomic_mass, first_ip, electron_affinity, pearson_electroneg, pearson_hardness, polarizability, mendeleev_number, miedema_phi, miedema_n, miedema_v, metaltype, m_b_electroneg, pp_core_radii_sum, dh298, mp, bp, density, r_metallic) FROM stdin;
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1 H 1s^1 -2.72590208054 -7.31918621063 0 0 0 0 0 0 4.5932841301 0 0 0 2.07999992371 0.319999992847 0.52999997139 2.20000004768 2.20000004768 1.00794005394 13.5984401703 0.754194974899 7.1763176918 6.42212247849 0.666792988777 1 5.19999980927 1.5 1.41999995708 0 2.09999990463 1.25 1318 -259 -253 0.070000000298 0.370000004768
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2 He 1s^2 -15.5220632553 -15.5220632553 0 0 0 0 0 0 0 0 0 0 0 0.930000007153 0 0 0 4.00260210037 24.5874099731 0 0 0 0.204955995083 103 0 0 0 0 0 0 2379 -270 -269 0.15000000596 0
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3 Li [He] 2s^1 -2.09133195877 -3.16482210159 0 0 0 0 0 0 1.07349002361 0 0 0 1.54999995232 1.23000001907 1.45000004768 0.97000002861 0.980000019073 6.94099998474 5.39171981812 0.617999970913 3.00485992432 2.3868598938 24.2999992371 12 2.84999990463 0.980000019073 5.53000020981 1 0.899999976158 1.61000001431 526 180 1330 0.52999997139 1.51999998093
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4 Be [He] 2s^2 -5.59858179092 -5.59858179092 0 0 0 0 0 0 0 0 0 0 1.12000000477 0.899999976158 1.04999995232 1.47000002861 1.57000005245 9.01218223572 9.32269954681 0 0 0 5.59999990463 77 5.05000019073 1.66999995708 2.88000011444 1 1.45000004768 1.08000004292 906 1280 2480 1.85000002384 1.12000000477
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5 B [He] 2s^2 2p^1 -8.67020511627 -9.8081035614 -3.07989501953 -4.10492086411 0 0 0 0 1.13789904118 1.02502596378 0 0 0.980000019073 0.819999992847 0.850000023842 2.00999999046 2.03999996185 10.8109998703 8.2980298996 0.277000010014 4.28751516342 4.01051521301 3.02999997139 85 5.30000019073 1.75 2.79999995232 0 1.89999997616 0.795000016689 807 2030 3900 2.33999991417 0.790000021458
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6 C [He] 2s^2 2p^2 -11.8387546539 -14.4567642212 -3.79013991356 -6.19214487076 0 0 0 0 2.61800909042 2.4020049572 0 0 0.910000026226 0.769999980927 0.699999988079 2.5 2.54999995232 12.0109996796 11.2602996826 1.26289999485 6.26160001755 4.99870014191 1.75999999046 95 6.23999977112 1.76999998093 2.20000004768 0 2.36999988556 0.639999985695 1093 3730 4830 2.25999999046 0.709999978542
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7 N [He] 2s^2 2p^3 -15.2752275467 -19.6128883362 -4.37300777435 -8.40418624878 0 0 0 0 4.33765983582 4.03117799759 0 0 0.920000016689 0.75 0.649999976158 3.06999993324 3.03999996185 14.0067396164 14.5341396332 0 0 0 1.10000002384 100 6.86000013351 7.65000009537 2.55999994278 0 2.84999990463 0.540000021458 1407 -210 -196 0.810000002384 0.730000019073
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8 O [He] 2s^2 2p^4 -21.8136920929 -24.9135055542 -7.41099786758 -10.3711633682 0 0 0 0 3.09981393814 2.9601650238 0 0 0.649999976158 0.730000019073 0.600000023842 3.5 3.44000005722 15.9994001389 13.618060112 1.46111035347 7.53958511353 6.07847499847 0.801999986172 101 0 0 0 0 3.31999993324 0.465000003576 1320 -219 -183 1.14999997616 0.740000009537
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9 F [He] 2s^2 2p^5 -28.684135437 -30.3153495789 -10.4478435516 -12.0315752029 0 0 0 0 1.63121497631 1.58373105526 0 0 0.569999992847 0.72000002861 0.5 4.09999990463 3.98000001907 18.9983997345 17.4228191376 3.4011900425 10.4120054245 7.01081514359 0.556999981403 102 0 0 0 0 3.77999997139 0.405000001192 1687 -220 -188 1.50999999046 0.709999978542
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10 Ne [He] 2s^2 2p^6 -35.9954833984 -35.9954833984 -13.5522022247 -13.5522022247 0 0 0 0 0 0 0 0 0.509999990463 0.709999978542 0 0 0 20.1797008514 21.5645999908 0 0 0 0.395599991083 2 0 0 0 0 0 0 2087 -249 -246 1.20000004768 0
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11 Na [Ne] 3s^1 -2.21879005432 -3.0804669857 0 0 0 0 0 0 0.861675977707 0 0 0 1.89999997616 1.53999996185 1.79999995232 1.00999999046 0.930000007153 22.9897708893 5.13908004761 0.547926008701 2.84350299835 2.29557704926 24.0799999237 11 2.70000004768 0.819999992847 8.27000045776 1 0.889999985695 2.65000009537 502 98 892 0.97000002861 1.86000001431
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12 Mg [Ne] 3s^2 -4.77361392975 -4.77361392975 0 0 0 0 0 0 0 0 0 0 1.60000002384 1.36000001431 1.5 1.23000001907 1.30999994278 24.3050003052 7.64624023438 0 0 0 10.6000003815 73 3.45000004768 1.16999995708 5.80999994278 1 1.30999994278 2.02999997139 744 650 1110 1.74000000954 1.60000002384
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13 Al [Ne] 3s^2 3p^1 -7.39970493317 -8.06213855743 -2.41754198074 -3.02718710899 0 0 0 0 0.662433981895 0.609643995762 0 0 1.42999994755 1.17999994755 2.15000009537 1.47000002861 1.61000001431 26.9815406799 5.98577022552 0.441000014544 3.21338510513 2.77238488197 6.80000019073 80 4.19999980927 1.38999998569 4.63999986649 2 1.63999998569 1.67499995232 584 660 2450 2.70000004768 1.42999994755
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14 Si [Ne] 3s^2 3p^2 -9.83958816528 -11.3410043716 -3.29029393196 -4.63184309006 0 0 0 0 1.50141596794 1.34154903889 0 0 1.32000005245 1.11000001431 1.15999996662 1.74000000954 1.89999997616 28.0855007172 8.15168952942 1.38499999046 4.76834487915 3.38334488869 5.38000011444 85 4.69999980927 1.5 4.19999980927 0 1.98000001907 1.41999995708 793 1410 2680 2.32999992371 1.17999994755
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15 P [Ne] 3s^2 3p^3 -12.2498102188 -14.7022380829 -4.12233686447 -6.2961192131 0 0 0 0 2.4524269104 2.17378306389 0 0 1.27999997139 1.05999994278 1 2.05999994278 2.19000005722 30.9737606049 10.4866895676 0.746500015259 5.61659479141 4.87009477615 3.63000011444 90 5.55000019073 1.64999997616 4.15000009537 0 2.31999993324 1.24000000954 1018 44 280 1.82000005245 1.10000002384
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16 S [Ne] 3s^2 3p^4 -16.1379108429 -17.8551940918 -6.21195411682 -7.73644590378 0 0 0 0 1.71728396416 1.52449095249 0 0 1.26999998093 1.01999998093 1 2.44000005722 2.57999992371 32.0660018921 10.3600101471 2.07710409164 6.21855688095 4.14145278931 2.90000009537 94 0 0 0 0 2.65000009537 1.10000002384 1006 113 445 2.06999993324 1.01999998093
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17 Cl [Ne] 3s^2 3p^5 -20.0472106934 -20.9383296967 -8.28943634033 -9.08311080933 0 0 0 0 0.891119003296 0.793675005436 0 0 0.97000002861 0.990000009537 1 2.82999992371 3.16000008583 35.4527015686 12.9676399231 3.61268997192 8.29016494751 4.67747497559 2.18000006676 99 0 0 0 0 2.98000001907 1.00999999046 1257 -101 -35 1.55999994278 0.990000009537
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18 Ar [Ne] 3s^2 3p^6 -24.0381145477 -24.0381145477 -10.4037351608 -10.4037351608 0 0 0 0 0 0 0 0 0.879999995232 0.980000019073 0 3.20000004768 0 39.0983009338 15.7596197128 0 0 0 1.64110004902 3 0 0 0 0 0 0 1527 -189 -186 1.39999997616 0
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19 K [Ar] 4s^1 -2.02398395538 -2.61776399612 0 0 0 0 0 0 0.593779981136 0 0 0 2.34999990463 2.02999997139 2.20000004768 0.910000026226 0.819999992847 39.9480018616 4.34066009521 0.501470029354 2.42106509209 1.91959500313 43.4000015259 10 2.25 0.649999976158 12.7700004578 1 0.800000011921 3.69000005722 425 64 760 0.860000014305 2.26999998093
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20 Ca [Ar] 4s^2 -3.84799098969 -3.84799098969 0 0 0 0 0 0 0 0 0 0 1.97000002861 1.74000000954 1.79999995232 1.03999996185 1 40.077999115 6.11316013336 0.0245500002056 3.06885504723 3.04430508614 22.7999992371 16 2.54999995232 0.910000026226 8.81999969482 1 1.16999995708 3 596 838 1490 1.54999995232 1.97000002861
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21 Sc [Ar] 3d^1 4s^2 -4.1057100296 -4.38000106812 0 0 -3.19108104706 -3.84053492546 0 0 0.274291008711 0 0.649453997612 0 1.62000000477 1.44000005722 1.60000002384 1.20000004768 1.36000001431 44.955909729 6.56150007248 0.187999993563 3.37474989891 3.18674993515 17.7999992371 19 3.25 1.26999998093 6.09000015259 3 1.5 2.75 637 1540 2730 3 1.61000001431
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22 Ti [Ar] 3d^2 4s^2 -4.26193094254 -4.75584506989 0 0 -3.74589395523 -5.17106389999 0 0 0.493914008141 0 1.42516994476 0 1.45000004768 1.32000005245 1.39999997616 1.32000005245 1.53999996185 47.8800010681 6.82810020447 0.0790000036359 3.45355010033 3.37455010414 14.6000003815 51 3.79999995232 1.51999998093 4.82000017166 3 1.86000001431 2.57999992371 664 1670 3260 4.5 1.45000004768
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23 V [Ar] 3d^3 4s^2 -4.3844370842 -5.06894016266 0 0 -4.09229516983 -6.38003921509 0 0 0.684503018856 0 2.28774404526 0 1.34000003338 1.22000002861 1.35000002384 1.45000004768 1.62999999523 50.9415016174 6.74630022049 0.524999976158 3.63564991951 3.11065006256 12.3999996185 54 4.25 1.63999998569 4.11999988556 3 2.22000002861 2.43000006676 656 1900 3450 5.80000019073 1.30999994278
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24 Cr [Ar] 3d^5 4s^1 -2.56189894676 -4.53230381012 0 0 -0.307924002409 -3.98274207115 0 0 1.97040498257 0 3.67481803894 0 1.29999995232 1.17999994755 1.39999997616 1.55999994278 1.65999996662 51.9961013794 6.76649999619 0.666000008583 3.71624994278 3.05025005341 11.6000003815 57 4.65000009537 1.73000001907 3.74000000954 3 2 2.44000005722 659 1900 2642 7.78999996185 1.25
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25 Mn [Ar] 3d^5 4s^2 -4.5876789093 -5.60451412201 0 0 -4.3716468811 -8.58021736145 0 0 1.01683604717 0 4.20857000351 0 1.35000002384 1.16999995708 1.39999997616 1.60000002384 1.54999995232 54.9380493164 7.43402004242 0 0 0 9.39999961853 60 4.44999980927 1.66999995708 3.77999997139 3 2.03999996185 2.22000002861 724 1250 2110 7.42999982834 1.37000000477
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26 Fe [Ar] 3d^6 4s^2 -4.96915483475 -5.71406698227 0 0 -5.82084512711 -9.35538768768 0 0 0.744912028313 0 3.53454303741 0 1.25999999046 1.16999995708 1.39999997616 1.63999998569 1.83000004292 55.8470001221 7.90240001678 0.150999993086 4.02670001984 3.87569999695 8.39999961853 61 4.92999982834 1.76999998093 3.69000005722 3 1.66999995708 2.1099998951 766 1540 3000 7.86000013351 1.24000000954
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27 Co [Ar] 3d^7 4s^2 -5.28586912155 -5.80631399155 0 0 -7.16838121414 -9.92454242706 0 0 0.520444989204 0 2.7561609745 0 1.25 1.15999996662 1.35000002384 1.70000004768 1.87999999523 58.6934013367 7.88100004196 0.662000000477 4.27150011063 3.60949993134 7.5 64 5.09999990463 1.75 3.54999995232 3 1.72000002861 2.01999998093 764 1490 2900 8.89999961853 1.25
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28 Ni [Ar] 3d^8 4s^2 -5.56535720825 -5.89268302917 0 0 -8.44614601135 -10.3455018997 0 0 0.327325999737 0 1.89935600758 0 1.24000000954 1.14999997616 1.35000002384 1.75 1.90999996662 58.9332008362 7.63980007172 1.15600001812 4.39790010452 3.24189996719 6.80000019073 67 5.19999980927 1.70000004768 3.51999998093 3 1.75999999046 2.18000006676 743 1450 2730 8.89999961853 1.25
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29 Cu [Ar] 3d^10 4s^1 -4.18797111511 -5.00725078583 0 0 -5.36361217499 -5.50960111618 0 0 0.819280982018 0 0.145989000797 0 1.27999997139 1.16999995708 1.35000002384 1.75 1.89999997616 63.5460014343 7.72637987137 1.23500001431 4.48069000244 3.24569010735 6.09999990463 72 4.44999980927 1.47000002861 3.70000004768 3 1.08000004292 2.03999996185 752 1083 2600 8.96000003815 1.27999997139
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30 Zn [Ar] 3d^10 4s^2 -6.06065893173 -6.06065893173 0 0 -10.8558254242 -10.8558254242 0 0 0 0 0 0 1.37999999523 1.25 1.35000002384 1.65999996662 1.64999997616 65.3899993896 9.39420032501 0 0 0 7.09999990463 76 4.09999990463 1.32000005245 4.38000011444 3 1.39999997616 1.87999999523 913 419 906 7.13999986649 1.33000004292
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31 Ga [Ar] 3d^10 4s^2 4p^1 -8.56250190735 -9.1530714035 -2.4025220871 -2.99869608879 -19.9347457886 -20.0011959076 0 0 0.590569019318 0.596175014973 0.0664499998093 0 1.40999996662 1.25999999046 1.29999995232 1.82000005245 1.80999994278 69.7229995728 5.99930000305 0.300000011921 3.14965009689 2.84964990616 8.11999988556 81 4.09999990463 1.30999994278 5.19000005722 2 1.70000004768 1.69500005245 585 30 2400 5.90999984741 1.22000002861
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32 Ge [Ar] 3d^10 4s^2 4p^2 -10.7624616623 -12.0428676605 -3.27875590324 -4.50936412811 -30.1303119659 -30.2976341248 0 0 1.28040504456 1.23060798645 0.167322993279 0 1.37000000477 1.22000002861 1.25 2.01999998093 2.00999999046 72.6100006104 7.89940023422 1.23300004005 4.56619977951 3.33319997787 6.07000017166 84 4.55000019073 1.37000000477 4.59999990463 2 1.99000000954 1.55999994278 768 937 2830 5.32000017166 1.23000001907
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33 As [Ar] 3d^10 4s^2 4p^3 -12.8657951355 -14.8904323578 -4.09041786194 -5.99551486969 -41.4961891174 -41.7899093628 0 0 2.02463698387 1.90509700775 0.293720006943 0 1.38999998569 1.20000004768 1.14999997616 2.20000004768 2.18000006676 74.9215927124 9.78859996796 0.810000002384 5.29930019379 4.48929977417 4.30999994278 89 4.80000019073 1.44000005722 5.19999980927 0 2.26999998093 1.41499996185 953 817 613 5.71999979019 1.25
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34 Se [Ar] 3d^10 4s^2 4p^4 -16.0815029144 -17.4628334045 -5.92803096771 -7.21396017075 -54.5032081604 -54.7263145447 0 0 1.38133203983 1.28592896461 0.223105996847 0 1.39999997616 1.15999996662 1.14999997616 2.48000001907 2.54999995232 78.9599990845 9.75238037109 2.02066993713 5.88652515411 3.86585497856 3.76999998093 93 0 0 0 0 2.53999996185 1.28499996662 947 217 685 4.80000019073 1.15999996662
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35 Br [Ar] 3d^10 4s^2 4p^5 -19.2149219513 -19.9169483185 -7.68743801117 -8.33602237701 -68.5435562134 -68.6673126221 0 0 0.702027022839 0.648584008217 0.123756997287 0 1.12000000477 1.13999998569 1.14999997616 2.74000000954 2.96000003815 79.9039993286 11.8138103485 3.36359000206 7.58869981766 4.22511005402 3.04999995232 98 0 0 0 0 2.82999992371 1.20000004768 1146 -7 58 3.11999988556 1.13999998569
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36 Kr [Ar] 3d^10 4s^2 4p^6 -22.3289661407 -22.3289661407 -9.42439556122 -9.42439556122 -83.6508102417 -83.6508102417 0 0 0 0 0 0 1.02999997139 1.88999998569 0 2.94000005722 0 83.8000030518 13.9996099472 0 0 0 2.48440003395 4 0 0 0 0 0 0 1357 -157 -152 2.16000008583 0
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37 Rb [Kr] 5s^1 -1.98371100426 -2.5068230629 0 0 0 0 0 0 0.523111999035 0 0 0 2.48000001907 2.16000008583 2.34999990463 0.889999985695 0.819999992847 85.4677963257 4.17713022232 0.485920011997 2.33152508736 1.84560501575 47.2999992371 9 2.09999990463 0.600000023842 14.6499996185 1 0.800000011921 4.09999990463 409 39 688 1.52999997139 2.48000001907
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38 Sr [Kr] 5s^2 -3.58627200127 -3.58627200127 0 0 0 0 0 0 0 0 0 0 2.15000009537 1.90999996662 2 0.990000009537 0.949999988079 87.6200027466 5.69490003586 0.0480000004172 2.87144994736 2.8234500885 27.6000003815 15 2.40000009537 0.839999973774 10.4799995422 1 1.12999999523 3.21000003815 556 770 1380 2.59999990463 2.15000009537
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39 Y [Kr] 4d^1 5s^2 -3.92363905907 -4.24293804169 0 0 -2.67733001709 -3.17170596123 0 0 0.319299012423 0 0.494376987219 0 1.77999997139 1.62000000477 1.79999995232 1.11000001431 1.22000002861 88.9058532715 6.21710014343 0.307000011206 3.26204991341 2.95504999161 22.7000007629 25 3.20000004768 1.21000003815 7.34000015259 3 1.40999996662 2.94000005722 622 1500 2930 4.5 1.77999997139
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40 Zr [Kr] 4d^2 5s^2 -4.08859395981 -4.66182994843 0 0 -3.4683380127 -4.53088903427 0 0 0.573234975338 0 1.06255102158 0 1.60000002384 1.45000004768 1.35000002384 1.22000002861 1.33000004292 91.2239990234 6.63390016556 0.425999999046 3.52994990349 3.10395002365 17.8999996185 49 3.45000004768 1.40999996662 5.80999994278 3 1.70000004768 2.82500004768 666 1850 3580 6.48999977112 1.59000003338
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41 Nb [Kr] 4d^4 5s^1 -2.66176509857 -4.37703514099 0 0 -1.69880795479 -4.02105617523 0 0 1.71527099609 0 2.32224798203 0 1.46000003815 1.34000003338 1.42999994755 1.23000001907 1.60000002384 92.9063796997 6.75885009766 0.893000006676 3.82592511177 2.93292498589 15.6999998093 53 4.05000019073 1.63999998569 4.88999986649 3 2.02999997139 2.75999999046 670 2420 4900 8.55000019073 1.42999994755
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42 Mo [Kr] 4d^5 5s^1 -2.60554599762 -4.50549983978 0 0 -1.99671804905 -4.9208278656 0 0 1.89995396137 0 2.92410993576 0 1.38999998569 1.29999995232 1.45000004768 1.29999995232 2.16000008583 95.9400024414 7.09243011475 0.748000025749 3.92021489143 3.17221498489 12.8000001907 56 4.65000009537 1.76999998093 4.44999980927 3 1.94000005722 2.72000002861 691 2610 5560 10.1999998093 1.36000001431
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43 Tc [Kr] 4d^5 5s^2 -4.33649015427 -5.45591306686 0 0 -5.44298696518 -8.43869113922 0 0 1.11942303181 0 2.99570298195 0 1.36000001431 1.26999998093 1.35000002384 1.36000001431 1.89999997616 98 7.28000020981 0.550000011921 3.91499996185 3.36500000954 11.3999996185 59 5.30000019073 1.80999994278 4.21000003815 3 2.18000006676 2.65000009537 708 2140 4600 11.5 1.35000002384
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44 Ru [Kr] 4d^7 5s^1 -3.3640089035 -4.5916519165 0 0 -4.5087928772 -6.40809392929 0 0 1.22764205933 0 1.89930105209 0 1.34000003338 1.25 1.29999995232 1.41999995708 2.20000004768 101.069999695 7.36049985886 1.04999995232 4.20524978638 3.15525007248 9.60000038147 62 5.40000009537 1.83000004292 4.05999994278 3 1.97000002861 2.60500001907 717 2300 3900 12.1999998093 1.33000004292
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45 Rh [Kr] 4d^8 5s^1 -3.57614898682 -4.58533906937 0 0 -5.68563222885 -7.03055477142 0 0 1.00918900967 0 1.34492301941 0 1.34000003338 1.25 1.35000002384 1.42999994755 2.27999997139 102.905502319 7.45889997482 1.13699996471 4.29794979095 3.16094994545 8.60000038147 65 5.40000009537 1.75999999046 4.09999990463 3 1.99000000954 2.51999998093 726 1970 3730 12.3999996185 1.34000003338
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46 Pd [Kr] 4d^10 0 0 0 0 -4.37480401993 -4.37480401993 0 0 0 0 0 0 1.37000000477 1.27999997139 1.39999997616 1.35000002384 2.20000004768 106.419998169 8.33689975739 0.561999976635 4.44945001602 3.88744997978 4.80000019073 69 5.44999980927 1.66999995708 4.28999996185 3 2.07999992371 2.45000004768 811 1550 3125 12 1.37999999523
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47 Ag [Kr] 4d^10 5s^1 -3.88622307777 -4.55423593521 0 0 -8.00028800964 -8.16238594055 0 0 0.668012976646 0 0.162098005414 0 1.44000005722 1.34000003338 1.60000002384 1.41999995708 1.92999994755 107.868202209 7.5763001442 1.30200004578 4.43914985657 3.13715004921 7.19999980927 71 4.34999990463 1.36000001431 4.71999979019 3 1.07000005245 2.375 737 961 2210 10.5 1.44000005722
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48 Cd [Kr] 4d^10 5s^2 -5.55733013153 -5.55733013153 0 0 -12.8037796021 -12.8037796021 0 0 0 0 0 0 1.71000003815 1.40999996662 1.54999995232 1.46000003815 1.69000005722 112.411003113 8.99380016327 0 0 0 7.19999980927 75 4.05000019073 1.24000000954 5.53000020981 3 1.39999997616 2.21499991417 874 321 765 8.64999961853 1.49000000954
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49 In [Kr] 4d^10 5s^2 5p^1 -7.60653877258 -8.10170459747 -2.45993804932 -2.97785210609 -19.7949333191 -19.8675327301 0 0 0.495166003704 0.517915010452 0.0725999996066 0 1.65999996662 1.44000005722 1.54999995232 1.49000000954 1.77999997139 114.819999695 5.78635978699 0.300000011921 3.04317998886 2.74318003654 10.1999998093 79 3.90000009537 1.16999995708 6.28000020981 2 1.62999999523 2.04999995232 565 156 2000 7.30999994278 1.36000001431
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50 Sn [Kr] 4d^10 5s^2 5p^2 -9.38151073456 -10.4190816879 -3.26955890656 -4.30750989914 -27.1271266937 -27.2984752655 0 0 1.03757095337 1.03795194626 0.171350002289 0 1.62000000477 1.40999996662 1.45000004768 1.72000002861 1.96000003815 118.709999084 7.3439002037 1.11199998856 4.22795009613 3.11595010757 7.69999980927 83 4.15000009537 1.24000000954 6.42999982834 2 1.87999999523 1.87999999523 715 232 2270 7.30000019073 1.50999999046
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51 Sb [Kr] 4d^10 5s^2 5p^3 -11.0514202118 -12.6570825577 -4.01308298111 -5.58538484573 -34.9233016968 -35.2113609314 0 0 1.60566294193 1.57230198383 0.28806000948 0 1.59000003338 1.39999997616 1.45000004768 1.82000005245 2.04999995232 121.757003784 8.60840034485 1.04600000381 4.82719993591 3.7811999321 6.59999990463 88 4.40000009537 1.25999999046 6.59999990463 2 2.1400001049 1.76499998569 840 631 1380 6.67999982834 1.45000004768
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52 Te [Kr] 4d^10 5s^2 5p^4 -13.5409374237 -14.6196241379 -5.55460882187 -6.59849214554 -43.579246521 -43.7895622253 0 0 1.07868695259 1.04388403893 0.210317000747 0 1.41999995708 1.36000001431 1.39999997616 2.00999999046 2.09999990463 126.904502869 9.00959968567 1.97080004215 5.49020004272 3.51939988136 5.5 92 0 0 0 0 2.38000011444 1.66999995708 876 450 1390 6.23999977112 1.42999994755
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53 I [Kr] 4d^10 5s^2 5p^5 -15.9358386993 -16.4778900146 -7.0117521286 -7.53108119965 -52.6669044495 -52.7800750732 0 0 0.542051017284 0.519330024719 0.113172002137 0 1.32000005245 1.33000004292 1.13999998569 2.21000003815 2.66000008583 127.599998474 10.451259613 3.05903792381 6.75514888763 3.69611096382 5.34999990463 97 0 0 0 0 2.75999999046 1.58500003815 1015 114 183 4.94000005722 1.33000004292
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54 Xe [Kr] 4d^10 5s^2 5p^6 -18.28840065 -18.28840065 -8.43104362488 -8.43104362488 -62.2233848572 -62.2233848572 0 0 0 0 0 0 1.24000000954 1.30999994278 0 2.40000009537 0 131.289993286 12.1297998428 0 0 0 4.04400014877 5 0 0 0 0 0 0 1177 -112 -108 3.5 0
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55 Cs [Xe] 6s^1 -1.85930097103 -2.30085992813 0 0 0 0 0 0 0.441558986902 0 0 0 2.67000007629 2.34999990463 2.59999990463 0.860000014305 0.790000021458 132.905395508 3.8938999176 0.471626013517 2.18276309967 1.71113705635 59.5999984741 8 1.95000004768 0.550000011921 16.8600006104 1 0.769999980927 4.30999994278 382 29 690 1.87000000477 2.65000009537
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56 Ba [Xe] 6s^2 -3.23725891113 -3.23725891113 0 0 0 0 0 0 0 0 0 0 2.22000002861 1.98000001907 2.15000009537 0.97000002861 0.889999985695 137.32699585 5.21169996262 0.15000000596 2.68085002899 2.53084993362 39.7000007629 14 2.31999993324 0.810000002384 11.3199996948 1 1.08000004292 3.40199995041 509 714 1640 3.5 2.17000007629
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57 La [Xe] 5d^1 6s^2 -3.46216106415 -3.71408390999 0 0 -3.59655809402 -4.04013109207 0 0 0.251922994852 0 0.443572998047 0 1.37999999523 1.25 1.95000004768 1.08000004292 1.10000002384 138.905502319 5.57700014114 0.5 3.03850007057 2.53850007057 31.1000003815 33 3.17000007629 1.17999994755 7.98000001907 4 1.35000002384 3.07999992371 544 920 3470 6.17000007629 1.87000000477
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58 Ce [Xe] 4f^1 5d^1 6s^2 -3.48648810387 -3.77544593811 0 0 -3.50232505798 -4.07721996307 -8.71951198578 -9.52858924866 0.288958013058 0 0.5748950243 0.80907702446 1.80999994278 1.64999997616 1.85000002384 1.08000004292 1.12000000477 140.115005493 5.53870010376 0 0 0 29.6000003815 32 3.18000006676 1.19000005722 7.76000022888 4 1.10000002384 4.5 534 795 3470 6.78000020981 1.83000004292
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59 Pr [Xe] 4f^3 6s^2 -3.32542395592 -3.43592905998 0 0 0 0 -3.07741904259 -4.93767213821 0.110504999757 0 0 1.86025297642 1.82000005245 1.64999997616 1.85000002384 1.07000005245 1.12999999523 140.907699585 5.46400022507 0 0 0 28.2000007629 31 3.19000005722 1.20000004768 7.55999994278 4 1.10000002384 4.48000001907 529 935 3130 6.76999998093 1.32000005245
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60 Nd [Xe] 4f^4 6s^2 -3.3477640152 -3.48243308067 0 0 0 0 -3.26256489754 -5.8286819458 0.134669005871 0 0 2.56611704826 1.82000005245 1.63999998569 1.85000002384 1.07000005245 1.13999998569 144.240005493 5.52500009537 0 0 0 31.3999996185 30 3.19000005722 1.20000004768 7.51000022888 4 1.20000004768 3.99000000954 536 1020 3030 7 1.80999994278
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61 Pm [Xe] 4f^5 6s^2 -3.36942410469 -3.52591705322 0 0 0 0 -3.31339597702 -6.61204385757 0.156492993236 0 0 3.29864811897 0 1.62999999523 1.83000004292 1.07000005245 1.12999999523 145 5.57999992371 0 0 0 30.1000003815 29 3.19000005722 1.21000003815 7.42999982834 4 1.14999997616 3.99000000954 542 1030 2730 0 0
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62 Sm [Xe] 4f^6 6s^2 -3.39062190056 -3.56727790833 0 0 0 0 -3.25206208229 -7.30571699142 0.176655992866 0 0 4.05365514755 1.80999994278 1.62000000477 1.85000002384 1.07000005245 1.16999995708 150.36000061 5.64359998703 0 0 0 28.7999992371 28 3.20000004768 1.21000003815 7.36999988556 4 1.20000004768 4.13999986649 549 1070 1900 7.53999996185 1.78999996185
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63 Eu [Xe] 4f^7 6s^2 -3.41143894196 -3.60700702667 0 0 0 0 -3.09404492378 -7.92224502563 0.19556799531 0 0 4.82819986343 1.99000000954 1.85000002384 1.85000002384 1.00999999046 1.20000004768 151.964996338 5.67040014267 0 0 0 27.7000007629 18 3.20000004768 1.21000003815 7.36000013351 4 1.14999997616 3.94000005722 553 826 1440 5.26000022888 1.99000000954
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64 Gd [Xe] 4f^7 5d^1 6s^2 -3.63538908958 -4.09602308273 0 0 -2.77934503555 -3.90807390213 -9.71781730652 -15.1763153076 0.460635006428 0 1.12872898579 5.4584980011 1.79999995232 1.61000001431 1.79999995232 1.11000001431 1.20000004768 157.25 6.15010023117 0 0 0 23.5 27 3.20000004768 1.21000003815 7.34000015259 4 1.10000002384 3.91000008583 598 1310 3000 7.88999986649 1.78999996185
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65 Tb [Xe] 4f^9 6s^2 -3.51995801926 -3.64001488686 0 0 0 0 -4.81720685959 -8.42584705353 0.12005700171 0 0 3.60863995552 1.79999995232 1.59000003338 1.75 1.10000002384 1.20000004768 158.925292969 5.86380004883 0 0 0 25.5 26 3.21000003815 1.22000002861 7.19999980927 4 1.20000004768 3.8900001049 570 1360 2800 8.27000045776 1.75999999046
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66 Dy [Xe] 4f^10 6s^2 -3.56613588333 -3.65664100647 0 0 0 0 -5.53866291046 -8.47798442841 0.0905049964786 0 0 2.93932104111 1.79999995232 1.59000003338 1.75 1.10000002384 1.22000002861 162.5 5.9388999939 0 0 0 24.5 24 3.21000003815 1.22000002861 7.11999988556 4 1.14999997616 3.67000007629 578 1410 2600 8.53999996185 1.75
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67 Ho [Xe] 4f^11 6s^2 -3.60931992531 -3.67370200157 0 0 0 0 -6.18828105927 -8.42840480804 0.0643820017576 0 0 2.2401239872 1.78999996185 1.58000004292 1.75 1.10000002384 1.23000001907 164.930297852 6.02150011063 0 0 0 23.6000003815 23 3.22000002861 1.22000002861 7.05999994278 4 1.20000004768 3.65000009537 586 1460 2600 8.80000019073 1.74000000954
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68 Er [Xe] 4f^12 6s^2 -3.65030002594 -3.69122600555 0 0 0 0 -6.77591085434 -8.29123210907 0.0409259982407 0 0 1.51532101631 1.77999997139 1.57000005245 1.75 1.11000001431 1.24000000954 167.259994507 6.10769987106 0 0 0 22.7000007629 22 3.22000002861 1.23000001907 6.98000001907 4 1.20000004768 3.63000011444 595 1500 2900 9.05000019073 1.73000001907
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69 Tm [Xe] 4f^13 6s^2 -3.68964791298 -3.70921301842 0 0 0 0 -7.30903577805 -8.07688808441 0.0195649992675 0 0 0.767850995064 1.76999998093 1.55999994278 1.75 1.11000001431 1.25 168.934204102 6.18430995941 0 0 0 21.7999992371 21 3.22000002861 1.23000001907 6.90000009537 4 1.20000004768 3.59999990463 601 1550 1730 9.32999992371 0
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70 Yb [Xe] 4f^14 6s^2 -3.72766208649 -3.72766208649 0 0 0 0 -7.7935628891 -7.7935628891 0 0 0 0 1.94000005722 1.70000004768 1.75999999046 1.05999994278 1.10000002384 173.039993286 6.25415992737 0 0 0 21 17 3.22000002861 1.23000001907 6.86000013351 4 1.10000002384 3.58999991417 610 824 1430 6.98000001907 1.94000005722
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71 Lu [Xe] 4f^14 5d^1 6s^2 -4.03341007233 -4.36987876892 0 0 -2.55044293404 -3.02909088135 -15.3839378357 -15.4542789459 0.336468994617 0 0.478648990393 0.0703409984708 1.75 1.55999994278 1.75 1.13999998569 1.26999998093 174.966995239 5.42589998245 0 0 0 21.8999996185 20 3.22000002861 1.24000000954 6.80999994278 4 1.20000004768 3.36999988556 530 1650 3330 9.84000015259 1.72000002861
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72 Hf [Xe] 4f^14 5d^2 6s^2 -4.17926311493 -4.78686618805 0 0 -3.31554603577 -4.32511615753 -23.5275211334 -23.6885585785 0.607603013515 0 1.00957000256 0.161036998034 1.66999995708 1.44000005722 1.54999995232 1.23000001907 1.29999995232 178.490005493 6.82506990433 0 3.41253495216 3.41253495216 16.2000007629 50 3.59999990463 1.45000004768 5.65000009537 3 1.73000001907 2.91000008583 680 2000 5400 13.1000003815 1.55999994278
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73 Ta [Xe] 4f^14 5d^3 6s^2 -4.26908779144 -5.10151195526 0 0 -4.01330089569 -5.57896280289 -32.3138923645 -32.5788192749 0.832423985004 0 1.56566202641 0.264930009842 1.49000000954 1.34000003338 1.45000004768 1.33000004292 1.5 180.947906494 7.54960012436 0.321999996901 3.93580007553 3.61380004883 13.1000003815 52 4.05000019073 1.62999999523 4.88999986649 3 1.94000005722 2.78999996185 767 3000 5430 16.6000003815 1.42999994755
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74 W [Xe] 4f^14 5d^4 6s^2 -4.33205509186 -5.35569286346 0 0 -4.67736816406 -6.81583023071 -41.7318115234 -42.1114082336 1.02363801003 0 2.13846206665 0.379599004984 1.40999996662 1.29999995232 1.35000002384 1.39999997616 2.3599998951 183.850006104 7.8639998436 0.814999997616 4.33949995041 3.52449989319 11.1000003815 55 4.80000019073 1.80999994278 4.5 3 1.78999996185 2.7349998951 776 3410 5930 19.2999992371 1.37000000477
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75 Re [Xe] 4f^14 5d^5 6s^2 -4.38000106812 -5.56968402863 0 0 -5.32244110107 -8.04720020294 -51.7570610046 -52.2610168457 1.18968200684 0 2.72475910187 0.503955006599 1.37000000477 1.27999997139 1.35000002384 1.46000003815 1.89999997616 186.207000732 7.83349990845 0.15000000596 3.99175000191 3.84174990654 9.69999980927 58 5.19999980927 1.85000002384 4.28000020981 3 2.05999994278 2.68000006676 766 3180 5630 21 1.37000000477
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76 Os [Xe] 4f^14 5d^6 6s^2 -4.72256612778 -5.59518098831 0 0 -6.78372001648 -8.97532653809 -62.7424125671 -63.1699867249 0.872614979744 0 2.19160604477 0.427572995424 1.35000002384 1.25999999046 1.29999995232 1.51999998093 2.20000004768 190.199996948 8.43819999695 1.10000002384 4.76910018921 3.66910004616 8.5 63 5.40000009537 1.85000002384 4.15000009537 3 1.85000002384 2.65000009537 850 3000 5500 22.3999996185 1.34000003338
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|
77 Ir [Xe] 4f^14 5d^7 6s^2 -4.99451589584 -5.6008682251 0 0 -8.1960735321 -9.84783267975 -74.2423553467 -74.5795898438 0.606351971626 0 1.65175902843 0.337231010199 1.36000001431 1.26999998093 1.35000002384 1.54999995232 2.20000004768 192.220001221 8.96700000763 1.5637999773 5.26539993286 3.70160007477 7.59999990463 66 5.55000019073 1.83000004292 4.17000007629 3 1.87000000477 2.62800002098 880 2450 4500 22.5 1.36000001431
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78 Pt [Xe] 4f^14 5d^9 6s^1 -3.91449594498 -4.7045249939 0 0 -7.01651382446 -7.72537088394 -82.539932251 -82.6585998535 0.790028989315 0 0.708856999874 0.118669003248 1.38999998569 1.29999995232 1.35000002384 1.44000005722 2.27999997139 195.080001831 8.95870018005 2.12800002098 5.54335021973 3.41534996033 6.5 68 5.65000009537 1.77999997139 4.36000013351 3 1.90999996662 2.70000004768 870 1770 3825 21.3999996185 1.38999998569
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79 Au [Xe] 4f^14 5d^10 6s^1 -4.05803585052 -4.67195177078 0 0 -8.16703891754 -8.34225273132 -94.8371200562 -94.8449249268 0.613915979862 0 0.175213992596 0.00780999986455 1.46000003815 1.34000003338 1.35000002384 1.41999995708 2.53999996185 196.966506958 9.22550010681 2.30862998962 5.76706504822 3.45843505859 5.80000019073 70 5.15000009537 1.57000005245 4.69999980927 3 1.19000005722 2.66000008583 896 1063 2970 19.2999992371 1.44000005722
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80 Hg [Xe] 4f^14 5d^10 6s^2 -5.58206510544 -5.58206510544 0 0 -12.314573288 -12.314573288 -111.84677124 -111.84677124 0 0 0 0 1.60000002384 1.49000000954 1.5 1.44000005722 2 200.589996338 10.4375 0 0 0 5.69999980927 74 4.19999980927 1.24000000954 5.82999992371 3 1.49000000954 2.41000008583 1013 -39 357 13.529999733 1.5
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81 Tl [Xe] 4f^14 5d^10 6s^2 6p^1 -7.48411512375 -7.93865394592 -2.47234606743 -2.96057295799 -18.2774353027 -18.3540897369 -131.542770386 -131.550552368 0.454539000988 0.488227009773 0.0766550004482 0.007782000117 1.71000003815 1.48000001907 1.89999997616 1.44000005722 2.03999996185 204.383300781 6.10820007324 0.20000000298 3.15409994125 2.95409989357 7.59999990463 78 3.90000009537 1.12000000477 6.67000007629 2 1.69000005722 2.2349998951 596 303 1460 11.8500003815 1.70000004768
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82 Pb [Xe] 4f^14 5d^10 6s^2 6p^2 -9.11970996857 -10.0580949783 -3.25124502182 -4.21439313889 -24.3539848328 -24.5292263031 -152.050445557 -152.074005127 0.938385009766 0.963147997856 0.1752409935 0.0235649999231 1.75 1.47000002861 1.79999995232 1.54999995232 2.32999992371 207.199996948 7.416659832 0.363999992609 3.89033007622 3.5263299942 6.80000019073 82 4.09999990463 1.14999997616 6.94000005722 2 1.91999995708 2.08999991417 722 327 1740 11.3999996185 1.75
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83 Bi [Xe] 4f^14 5d^10 6s^2 6p^3 -10.642950058 -12.0797119141 -3.96042895317 -5.40200710297 -30.6616420746 -30.9494838715 -173.45123291 -173.497817993 1.43676197529 1.44157803059 0.287842005491 0.0465859994292 1.70000004768 1.46000003815 1.60000002384 1.66999995708 2.01999998093 208.980392456 7.28560018539 0.945999979973 4.11579990387 3.16980004311 7.40000009537 87 4.15000009537 1.15999996662 7.19999980927 2 2.1400001049 1.99699997902 710 271 1560 9.80000019073 1.54999995232
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84 Po [Xe] 4f^14 5d^10 6s^2 6p^4 -12.8676176071 -13.8249969482 -5.3762922287 -6.3245549202 -37.5555152893 -37.7610702515 -196.00668335 -196.045181274 0.957378983498 0.948262989521 0.205555006862 0.0385040007532 1.66999995708 1.52999997139 1.89999997616 1.75999999046 2 209 8.4167098999 1.89999997616 5.15835523605 3.25835490227 6.80000019073 91 0 0 0 2 2.40000009537 1.89999997616 818 254 962 9.39999961853 1.66999995708
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85 At [Xe] 4f^14 5d^10 6s^2 6p^5 -14.9871959686 -15.4649734497 -6.70107889175 -7.16884279251 -44.6603012085 -44.7689285278 -219.392044067 -219.414794922 0.477777987719 0.467763990164 0.108627997339 0.0227489992976 1.45000004768 1.47000002861 0 1.89999997616 2.20000004768 210 0 2.79999995232 0 0 6 96 0 0 0 0 2.6400001049 1.83000004292 0 302 335 0 0
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86 Rn [Xe] 4f^14 5d^10 6s^2 6p^6 -17.0498466492 -17.0498466492 -7.9778380394 -7.9778380394 -52.0099372864 -52.0099372864 -243.632324219 -243.632324219 0 0 0 0 1.34000003338 0 0 2.05999994278 0 213.035903931 10.7484998703 0 0 0 5.30000019073 6 0 0 0 0 0 0 1043 -71 -62 4.40000009537 0
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87 Fr [Rn] 7s^1 -1.81412994862 -2.22246408463 0 0 0 0 0 0 0.408333986998 0 0 0 2.70000004768 0 0 0.860000014305 0.699999988079 222 4.07270002365 0.460000008345 2.2663500309 1.80634999275 48.7000007629 7 0 0 0 1 0.699999988079 4.36999988556 0 27 680 0 0
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88 Ra [Rn] 7s^2 -3.09480690956 -3.09480690956 0 0 0 0 0 0 0 0 0 0 2.32999992371 0 2.15000009537 0.97000002861 0.899999976158 223 5.27839994431 0 0 0 38.2999992371 13 0 0 0 1 0.899999976158 3.52999997139 516 700 1530 5 0
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89 Ac [Rn] 6d^1 7s^2 -3.31301498413 -3.55508804321 0 0 -3.52910089493 -3.93370699883 0 0 0.242072999477 0 0.40460601449 0 1.87999999523 0 1.92999994755 1 1.10000002384 226.025405884 5.17000007629 0 0 0 32.0999984741 48 0 0 0 5 1.10000002384 3.11999988556 670 1050 3200 0 0
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90 Th [Rn] 6d^2 7s^2 -3.44999694824 -3.8928360939 0 0 -4.23401212692 -5.06126594543 0 0 0.442838013172 0 0.827253997326 0 1.79999995232 1.64999997616 1.79999995232 1.11000001431 1.29999995232 227 6.30670022964 0 0 0 32.0999984741 47 3.29999995232 1.27999997139 7.32000017166 5 1.29999995232 4.98000001907 0 1700 4200 11.6999998093 1.79999995232
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91 Pa [Rn] 5f^2 6d^1 7s^2 -3.3474919796 -3.67013788223 0 0 -3.47367095947 -4.18247413635 -7.91644906998 -9.13347911835 0.322645992041 0 0.708802998066 1.21703004837 1.61000001431 0 1.79999995232 1.13999998569 1.5 232.038101196 5.88999986649 0 0 0 25.3999996185 46 0 0 0 5 1.5 4.96000003815 0 1230 0 15.3999996185 1.61000001431
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92 U [Rn] 5f^3 6d^1 7s^2 -3.36341094971 -3.71634292603 0 0 -3.41660904884 -4.24772691727 -8.92389678955 -10.7035226822 0.352932006121 0 0.831117987633 1.77962601185 1.37999999523 1.41999995708 1.75 1.22000002861 1.37999999523 238.028900146 6.19404983521 0 0 0 24.8999996185 45 3.90000009537 1.50999999046 5.57000017166 5 1.70000004768 4.71999979019 0 1130 3820 18.8999996185 1.38999998569
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\.
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--
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-- Data for TOC entry 6 (OID 169318)
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-- Name: lsd_data; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY lsd_data (num, name, config, esup, esdown, epup, epdown, edup, eddown, efup, efdown, des, dep, ded, def) FROM stdin;
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1 H 1s^1 -2.72590208054 -7.31918621063 0 0 0 0 0 0 4.5932841301 0 0 0
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2 He 1s^2 -15.5220632553 -15.5220632553 0 0 0 0 0 0 0 0 0 0
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3 Li [He] 2s^1 -2.09133195877 -3.16482210159 0 0 0 0 0 0 1.07349002361 0 0 0
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4 Be [He] 2s^2 -5.59858179092 -5.59858179092 0 0 0 0 0 0 0 0 0 0
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5 B [He] 2s^2 2p^1 -8.67020511627 -9.8081035614 -3.07989501953 -4.10492086411 0 0 0 0 1.13789904118 1.02502596378 0 0
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6 C [He] 2s^2 2p^2 -11.8387546539 -14.4567642212 -3.79013991356 -6.19214487076 0 0 0 0 2.61800909042 2.4020049572 0 0
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7 N [He] 2s^2 2p^3 -15.2752275467 -19.6128883362 -4.37300777435 -8.40418624878 0 0 0 0 4.33765983582 4.03117799759 0 0
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8 O [He] 2s^2 2p^4 -21.8136920929 -24.9135055542 -7.41099786758 -10.3711633682 0 0 0 0 3.09981393814 2.9601650238 0 0
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9 F [He] 2s^2 2p^5 -28.684135437 -30.3153495789 -10.4478435516 -12.0315752029 0 0 0 0 1.63121497631 1.58373105526 0 0
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10 Ne [He] 2s^2 2p^6 -35.9954833984 -35.9954833984 -13.5522022247 -13.5522022247 0 0 0 0 0 0 0 0
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11 Na [Ne] 3s^1 -2.21879005432 -3.0804669857 0 0 0 0 0 0 0.861675977707 0 0 0
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12 Mg [Ne] 3s^2 -4.77361392975 -4.77361392975 0 0 0 0 0 0 0 0 0 0
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13 Al [Ne] 3s^2 3p^1 -7.39970493317 -8.06213855743 -2.41754198074 -3.02718710899 0 0 0 0 0.662433981895 0.609643995762 0 0
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14 Si [Ne] 3s^2 3p^2 -9.83958816528 -11.3410043716 -3.29029393196 -4.63184309006 0 0 0 0 1.50141596794 1.34154903889 0 0
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15 P [Ne] 3s^2 3p^3 -12.2498102188 -14.7022380829 -4.12233686447 -6.2961192131 0 0 0 0 2.4524269104 2.17378306389 0 0
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16 S [Ne] 3s^2 3p^4 -16.1379108429 -17.8551940918 -6.21195411682 -7.73644590378 0 0 0 0 1.71728396416 1.52449095249 0 0
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17 Cl [Ne] 3s^2 3p^5 -20.0472106934 -20.9383296967 -8.28943634033 -9.08311080933 0 0 0 0 0.891119003296 0.793675005436 0 0
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18 Ar [Ne] 3s^2 3p^6 -24.0381145477 -24.0381145477 -10.4037351608 -10.4037351608 0 0 0 0 0 0 0 0
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19 K [Ar] 4s^1 -2.02398395538 -2.61776399612 0 0 0 0 0 0 0.593779981136 0 0 0
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20 Ca [Ar] 4s^2 -3.84799098969 -3.84799098969 0 0 0 0 0 0 0 0 0 0
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21 Sc [Ar] 3d^1 4s^2 -4.1057100296 -4.38000106812 0 0 -3.19108104706 -3.84053492546 0 0 0.274291008711 0 0.649453997612 0
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22 Ti [Ar] 3d^2 4s^2 -4.26193094254 -4.75584506989 0 0 -3.74589395523 -5.17106389999 0 0 0.493914008141 0 1.42516994476 0
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23 V [Ar] 3d^3 4s^2 -4.3844370842 -5.06894016266 0 0 -4.09229516983 -6.38003921509 0 0 0.684503018856 0 2.28774404526 0
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24 Cr [Ar] 3d^5 4s^1 -2.56189894676 -4.53230381012 0 0 -0.307924002409 -3.98274207115 0 0 1.97040498257 0 3.67481803894 0
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25 Mn [Ar] 3d^5 4s^2 -4.5876789093 -5.60451412201 0 0 -4.3716468811 -8.58021736145 0 0 1.01683604717 0 4.20857000351 0
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26 Fe [Ar] 3d^6 4s^2 -4.96915483475 -5.71406698227 0 0 -5.82084512711 -9.35538768768 0 0 0.744912028313 0 3.53454303741 0
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27 Co [Ar] 3d^7 4s^2 -5.28586912155 -5.80631399155 0 0 -7.16838121414 -9.92454242706 0 0 0.520444989204 0 2.7561609745 0
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28 Ni [Ar] 3d^8 4s^2 -5.56535720825 -5.89268302917 0 0 -8.44614601135 -10.3455018997 0 0 0.327325999737 0 1.89935600758 0
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29 Cu [Ar] 3d^10 4s^1 -4.18797111511 -5.00725078583 0 0 -5.36361217499 -5.50960111618 0 0 0.819280982018 0 0.145989000797 0
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30 Zn [Ar] 3d^10 4s^2 -6.06065893173 -6.06065893173 0 0 -10.8558254242 -10.8558254242 0 0 0 0 0 0
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31 Ga [Ar] 3d^10 4s^2 4p^1 -8.56250190735 -9.1530714035 -2.4025220871 -2.99869608879 -19.9347457886 -20.0011959076 0 0 0.590569019318 0.596175014973 0.0664499998093 0
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32 Ge [Ar] 3d^10 4s^2 4p^2 -10.7624616623 -12.0428676605 -3.27875590324 -4.50936412811 -30.1303119659 -30.2976341248 0 0 1.28040504456 1.23060798645 0.167322993279 0
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33 As [Ar] 3d^10 4s^2 4p^3 -12.8657951355 -14.8904323578 -4.09041786194 -5.99551486969 -41.4961891174 -41.7899093628 0 0 2.02463698387 1.90509700775 0.293720006943 0
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34 Se [Ar] 3d^10 4s^2 4p^4 -16.0815029144 -17.4628334045 -5.92803096771 -7.21396017075 -54.5032081604 -54.7263145447 0 0 1.38133203983 1.28592896461 0.223105996847 0
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35 Br [Ar] 3d^10 4s^2 4p^5 -19.2149219513 -19.9169483185 -7.68743801117 -8.33602237701 -68.5435562134 -68.6673126221 0 0 0.702027022839 0.648584008217 0.123756997287 0
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36 Kr [Ar] 3d^10 4s^2 4p^6 -22.3289661407 -22.3289661407 -9.42439556122 -9.42439556122 -83.6508102417 -83.6508102417 0 0 0 0 0 0
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37 Rb [Kr] 5s^1 -1.98371100426 -2.5068230629 0 0 0 0 0 0 0.523111999035 0 0 0
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38 Sr [Kr] 5s^2 -3.58627200127 -3.58627200127 0 0 0 0 0 0 0 0 0 0
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39 Y [Kr] 4d^1 5s^2 -3.92363905907 -4.24293804169 0 0 -2.67733001709 -3.17170596123 0 0 0.319299012423 0 0.494376987219 0
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40 Zr [Kr] 4d^2 5s^2 -4.08859395981 -4.66182994843 0 0 -3.4683380127 -4.53088903427 0 0 0.573234975338 0 1.06255102158 0
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41 Nb [Kr] 4d^4 5s^1 -2.66176509857 -4.37703514099 0 0 -1.69880795479 -4.02105617523 0 0 1.71527099609 0 2.32224798203 0
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42 Mo [Kr] 4d^5 5s^1 -2.60554599762 -4.50549983978 0 0 -1.99671804905 -4.9208278656 0 0 1.89995396137 0 2.92410993576 0
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43 Tc [Kr] 4d^5 5s^2 -4.33649015427 -5.45591306686 0 0 -5.44298696518 -8.43869113922 0 0 1.11942303181 0 2.99570298195 0
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44 Ru [Kr] 4d^7 5s^1 -3.3640089035 -4.5916519165 0 0 -4.5087928772 -6.40809392929 0 0 1.22764205933 0 1.89930105209 0
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45 Rh [Kr] 4d^8 5s^1 -3.57614898682 -4.58533906937 0 0 -5.68563222885 -7.03055477142 0 0 1.00918900967 0 1.34492301941 0
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46 Pd [Kr] 4d^10 0 0 0 0 -4.37480401993 -4.37480401993 0 0 0 0 0 0
|
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47 Ag [Kr] 4d^10 5s^1 -3.88622307777 -4.55423593521 0 0 -8.00028800964 -8.16238594055 0 0 0.668012976646 0 0.162098005414 0
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48 Cd [Kr] 4d^10 5s^2 -5.55733013153 -5.55733013153 0 0 -12.8037796021 -12.8037796021 0 0 0 0 0 0
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49 In [Kr] 4d^10 5s^2 5p^1 -7.60653877258 -8.10170459747 -2.45993804932 -2.97785210609 -19.7949333191 -19.8675327301 0 0 0.495166003704 0.517915010452 0.0725999996066 0
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50 Sn [Kr] 4d^10 5s^2 5p^2 -9.38151073456 -10.4190816879 -3.26955890656 -4.30750989914 -27.1271266937 -27.2984752655 0 0 1.03757095337 1.03795194626 0.171350002289 0
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51 Sb [Kr] 4d^10 5s^2 5p^3 -11.0514202118 -12.6570825577 -4.01308298111 -5.58538484573 -34.9233016968 -35.2113609314 0 0 1.60566294193 1.57230198383 0.28806000948 0
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52 Te [Kr] 4d^10 5s^2 5p^4 -13.5409374237 -14.6196241379 -5.55460882187 -6.59849214554 -43.579246521 -43.7895622253 0 0 1.07868695259 1.04388403893 0.210317000747 0
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53 I [Kr] 4d^10 5s^2 5p^5 -15.9358386993 -16.4778900146 -7.0117521286 -7.53108119965 -52.6669044495 -52.7800750732 0 0 0.542051017284 0.519330024719 0.113172002137 0
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54 Xe [Kr] 4d^10 5s^2 5p^6 -18.28840065 -18.28840065 -8.43104362488 -8.43104362488 -62.2233848572 -62.2233848572 0 0 0 0 0 0
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55 Cs [Xe] 6s^1 -1.85930097103 -2.30085992813 0 0 0 0 0 0 0.441558986902 0 0 0
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56 Ba [Xe] 6s^2 -3.23725891113 -3.23725891113 0 0 0 0 0 0 0 0 0 0
|
|
57 La [Xe] 5d^1 6s^2 -3.46216106415 -3.71408390999 0 0 -3.59655809402 -4.04013109207 0 0 0.251922994852 0 0.443572998047 0
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58 Ce [Xe] 4f^1 5d^1 6s^2 -3.48648810387 -3.77544593811 0 0 -3.50232505798 -4.07721996307 -8.71951198578 -9.52858924866 0.288958013058 0 0.5748950243 0.80907702446
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59 Pr [Xe] 4f^3 6s^2 -3.32542395592 -3.43592905998 0 0 0 0 -3.07741904259 -4.93767213821 0.110504999757 0 0 1.86025297642
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60 Nd [Xe] 4f^4 6s^2 -3.3477640152 -3.48243308067 0 0 0 0 -3.26256489754 -5.8286819458 0.134669005871 0 0 2.56611704826
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61 Pm [Xe] 4f^5 6s^2 -3.36942410469 -3.52591705322 0 0 0 0 -3.31339597702 -6.61204385757 0.156492993236 0 0 3.29864811897
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62 Sm [Xe] 4f^6 6s^2 -3.39062190056 -3.56727790833 0 0 0 0 -3.25206208229 -7.30571699142 0.176655992866 0 0 4.05365514755
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63 Eu [Xe] 4f^7 6s^2 -3.41143894196 -3.60700702667 0 0 0 0 -3.09404492378 -7.92224502563 0.19556799531 0 0 4.82819986343
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64 Gd [Xe] 4f^7 5d^1 6s^2 -3.63538908958 -4.09602308273 0 0 -2.77934503555 -3.90807390213 -9.71781730652 -15.1763153076 0.460635006428 0 1.12872898579 5.4584980011
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65 Tb [Xe] 4f^9 6s^2 -3.51995801926 -3.64001488686 0 0 0 0 -4.81720685959 -8.42584705353 0.12005700171 0 0 3.60863995552
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66 Dy [Xe] 4f^10 6s^2 -3.56613588333 -3.65664100647 0 0 0 0 -5.53866291046 -8.47798442841 0.0905049964786 0 0 2.93932104111
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67 Ho [Xe] 4f^11 6s^2 -3.60931992531 -3.67370200157 0 0 0 0 -6.18828105927 -8.42840480804 0.0643820017576 0 0 2.2401239872
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68 Er [Xe] 4f^12 6s^2 -3.65030002594 -3.69122600555 0 0 0 0 -6.77591085434 -8.29123210907 0.0409259982407 0 0 1.51532101631
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69 Tm [Xe] 4f^13 6s^2 -3.68964791298 -3.70921301842 0 0 0 0 -7.30903577805 -8.07688808441 0.0195649992675 0 0 0.767850995064
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70 Yb [Xe] 4f^14 6s^2 -3.72766208649 -3.72766208649 0 0 0 0 -7.7935628891 -7.7935628891 0 0 0 0
|
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71 Lu [Xe] 4f^14 5d^1 6s^2 -4.03341007233 -4.36987876892 0 0 -2.55044293404 -3.02909088135 -15.3839378357 -15.4542789459 0.336468994617 0 0.478648990393 0.0703409984708
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72 Hf [Xe] 4f^14 5d^2 6s^2 -4.17926311493 -4.78686618805 0 0 -3.31554603577 -4.32511615753 -23.5275211334 -23.6885585785 0.607603013515 0 1.00957000256 0.161036998034
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73 Ta [Xe] 4f^14 5d^3 6s^2 -4.26908779144 -5.10151195526 0 0 -4.01330089569 -5.57896280289 -32.3138923645 -32.5788192749 0.832423985004 0 1.56566202641 0.264930009842
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74 W [Xe] 4f^14 5d^4 6s^2 -4.33205509186 -5.35569286346 0 0 -4.67736816406 -6.81583023071 -41.7318115234 -42.1114082336 1.02363801003 0 2.13846206665 0.379599004984
|
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75 Re [Xe] 4f^14 5d^5 6s^2 -4.38000106812 -5.56968402863 0 0 -5.32244110107 -8.04720020294 -51.7570610046 -52.2610168457 1.18968200684 0 2.72475910187 0.503955006599
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76 Os [Xe] 4f^14 5d^6 6s^2 -4.72256612778 -5.59518098831 0 0 -6.78372001648 -8.97532653809 -62.7424125671 -63.1699867249 0.872614979744 0 2.19160604477 0.427572995424
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77 Ir [Xe] 4f^14 5d^7 6s^2 -4.99451589584 -5.6008682251 0 0 -8.1960735321 -9.84783267975 -74.2423553467 -74.5795898438 0.606351971626 0 1.65175902843 0.337231010199
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78 Pt [Xe] 4f^14 5d^9 6s^1 -3.91449594498 -4.7045249939 0 0 -7.01651382446 -7.72537088394 -82.539932251 -82.6585998535 0.790028989315 0 0.708856999874 0.118669003248
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79 Au [Xe] 4f^14 5d^10 6s^1 -4.05803585052 -4.67195177078 0 0 -8.16703891754 -8.34225273132 -94.8371200562 -94.8449249268 0.613915979862 0 0.175213992596 0.00780999986455
|
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80 Hg [Xe] 4f^14 5d^10 6s^2 -5.58206510544 -5.58206510544 0 0 -12.314573288 -12.314573288 -111.84677124 -111.84677124 0 0 0 0
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81 Tl [Xe] 4f^14 5d^10 6s^2 6p^1 -7.48411512375 -7.93865394592 -2.47234606743 -2.96057295799 -18.2774353027 -18.3540897369 -131.542770386 -131.550552368 0.454539000988 0.488227009773 0.0766550004482 0.007782000117
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82 Pb [Xe] 4f^14 5d^10 6s^2 6p^2 -9.11970996857 -10.0580949783 -3.25124502182 -4.21439313889 -24.3539848328 -24.5292263031 -152.050445557 -152.074005127 0.938385009766 0.963147997856 0.1752409935 0.0235649999231
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83 Bi [Xe] 4f^14 5d^10 6s^2 6p^3 -10.642950058 -12.0797119141 -3.96042895317 -5.40200710297 -30.6616420746 -30.9494838715 -173.45123291 -173.497817993 1.43676197529 1.44157803059 0.287842005491 0.0465859994292
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84 Po [Xe] 4f^14 5d^10 6s^2 6p^4 -12.8676176071 -13.8249969482 -5.3762922287 -6.3245549202 -37.5555152893 -37.7610702515 -196.00668335 -196.045181274 0.957378983498 0.948262989521 0.205555006862 0.0385040007532
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85 At [Xe] 4f^14 5d^10 6s^2 6p^5 -14.9871959686 -15.4649734497 -6.70107889175 -7.16884279251 -44.6603012085 -44.7689285278 -219.392044067 -219.414794922 0.477777987719 0.467763990164 0.108627997339 0.0227489992976
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86 Rn [Xe] 4f^14 5d^10 6s^2 6p^6 -17.0498466492 -17.0498466492 -7.9778380394 -7.9778380394 -52.0099372864 -52.0099372864 -243.632324219 -243.632324219 0 0 0 0
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87 Fr [Rn] 7s^1 -1.81412994862 -2.22246408463 0 0 0 0 0 0 0.408333986998 0 0 0
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88 Ra [Rn] 7s^2 -3.09480690956 -3.09480690956 0 0 0 0 0 0 0 0 0 0
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89 Ac [Rn] 6d^1 7s^2 -3.31301498413 -3.55508804321 0 0 -3.52910089493 -3.93370699883 0 0 0.242072999477 0 0.40460601449 0
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90 Th [Rn] 6d^2 7s^2 -3.44999694824 -3.8928360939 0 0 -4.23401212692 -5.06126594543 0 0 0.442838013172 0 0.827253997326 0
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91 Pa [Rn] 5f^2 6d^1 7s^2 -3.3474919796 -3.67013788223 0 0 -3.47367095947 -4.18247413635 -7.91644906998 -9.13347911835 0.322645992041 0 0.708802998066 1.21703004837
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92 U [Rn] 5f^3 6d^1 7s^2 -3.36341094971 -3.71634292603 0 0 -3.41660904884 -4.24772691727 -8.92389678955 -10.7035226822 0.352932006121 0 0.831117987633 1.77962601185
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\.
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--
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-- Data for TOC entry 7 (OID 169458)
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-- Name: source_notes; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY source_notes (property, notes, units, source) FROM stdin;
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Config Valence electron configuration n/a NIST database
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eXup/down Valence orbital energies eV NIST database
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deX Valence orbital exchange splitting (from eXup/down) eV NIST database
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atomic_rad Atomic radius A -
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covalent_rad Covalent radius A -
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slater_atomic_rad Slater atomic radius A -
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a_r_electroneg Allred-Rochow Electronegativity n/a -
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pauling_electroneg Pauling electronegativity n/a -
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atomic_mass Average atomic mass au -
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first_ip First Ionization potential eV CRC
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electron_affinity Electron Affinity eV CRC
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pearson_electroneg Pearsons electronegativity eV Calculated from first_IP and electron_affinity
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pearson_hardness Pearsons hardness eV Calculated from first_IP and electron_affinity
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polarizability Atomic Polarizability 10^(-24) cm3 CRC
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mendeleev_number Mendeleev Number (alternate numbering for the Periodic Table) \N Sutton: "Electronic Structure of Materials"
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Miedema_phi Miedemas phi (electronegativity) eV Miedema: "Cohesion in Metals"
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Miedema_n Miedemas n_ws(1/3) (electron density at the edge of the atom) density^(1/3) Miedema: "Cohesion in Metals"
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Miedema_v Miedemas V(2/3) cm^(2) Miedema: "Cohesion in Metals"
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Metaltype 0: nonmetal; 1: alkali/alkali earth; 3: semi-metal; 4: transition metal; 5: rare-earth; 6: actinide \N Periodic Table
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M_B_electroneg Matynov-Batsanov electronegativity eV^(1/2) K.M. Rabe, J.C. Phillips, P. Villars, I.D. Brown PRB 45, 7650-7676 (1992)
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pp_core_radii_sum r_s + r_p au K.M. Rabe, J.C. Phillips, P. Villars, I.D. Brown PRB 45, 7650-7676 (1992)
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DH298 Heat of Formation kJ/mol CamSoft Table
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mp melting point of the element deg C CamSoft Table
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bp boiling point of the element deg C CamSoft Table
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density density of the element g cm^(-3) CamSoft Table
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r_metallic metallic radius A CamSoft Table
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\.
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