69 lines
4.6 KiB
Plaintext
69 lines
4.6 KiB
Plaintext
# atom LDA_HF PBE_HF LDA_FCI PBE_FCI
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Be -0.0413655129 -0.0351825101 -0.0409660734 -0.0350701402
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BeH -0.0450857221 -0.0388557213 -0.0445073187 -0.0384541160
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C2H2 -0.1449203116 -0.1344200335 -0.1429227858 -0.1327954175
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C2H4 -0.1515341742 -0.1399285930 -0.1491023265 -0.1379587541
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C2H6 -0.1592559898 -0.1468808454 -0.1564445059 -0.1445941505
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C -0.0592811260 -0.0510703242 -0.0580171519 -0.0502251709
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CH2_1A1 -0.0731380911 -0.0656409467 -0.0719235174 -0.0647033046
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CH2_3B1 -0.0693894606 -0.0620556538 -0.0679241404 -0.0609818301
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CH3 -0.0769932222 -0.0697902107 -0.0753491801 -0.0684836806
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CH3Cl -0.4076488114 -0.4485274835 -0.4058974159 -0.4469277499
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CH4 -0.0829219993 -0.0756276336 -0.0811618991 -0.0741960751
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CH -0.0667190040 -0.0589426307 -0.0654696362 -0.0580238099
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Cl2 -0.6571371122 -0.7514908926 -0.6565134322 -0.7505629494
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Cl -0.3249918254 -0.3708028279 -0.3242896775 -0.3700048773
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ClF -0.4439167031 -0.4945367819 -0.4430460937 -0.4933221414
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ClO -0.4249119865 -0.4711270805 -0.4238876521 -0.4698319643
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CN -0.1482240768 -0.1385495912 -0.1463989102 -0.1370019996
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CO2 -0.2667407589 -0.2643199736 -0.2648993232 -0.2623263131
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CO -0.1652389156 -0.1602636190 -0.1637504572 -0.1588253810
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CS -0.3748774837 -0.4107404563 -0.3735336173 -0.4095679987
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F2 -0.2296536616 -0.2359188143 -0.2286495531 -0.2345767362
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F -0.1122099683 -0.1143718219 -0.1112849433 -0.1133252610
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H2CO -0.1742526841 -0.1684771247 -0.1723549937 -0.1667345332
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H2O2 -0.2063242273 -0.2043034913 -0.2049381836 -0.2027925822
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H2O -0.1079802082 -0.1067193414 -0.1070318310 -0.1057276574
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H2S -0.3142034719 -0.3540882686 -0.3131970058 -0.3531854247
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H3COH -0.1835096444 -0.1768489913 -0.1813340031 -0.1748825017
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H3CSH -0.3915050305 -0.4263695093 -0.3894823938 -0.4246358197
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H 0.00000000000 0.00000000000 0.0000000000 0.0000000000
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HCl -0.3309225100 -0.3774167871 -0.3303064579 -0.3767082512
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HCN -0.1545945332 -0.1462701930 -0.1528377100 -0.1447106129
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HCO -0.1687628315 -0.1630043219 -0.1670150363 -0.1613538496
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HF -0.1210504571 -0.1244705345 -0.1202792682 -0.1235663502
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HOCl -0.4315851327 -0.4778625091 -0.4305779987 -0.4766314723
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Li2 -0.0747246940 -0.0643724796 -0.0764745824 -0.0643743792
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Li -0.0382317318 -0.0319058112 -0.0439050762 -0.0333343802
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LiF -0.1596824019 -0.1572156534 -0.1596956970 -0.1563714857
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LiH -0.0417617768 -0.0353586959 -0.0424101107 -0.0351172875
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N2 -0.1643659515 -0.1586712802 -0.1628065755 -0.1571523543
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N2H4 -0.1824536635 -0.1744972186 -0.1804173859 -0.1726261669
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Na2 -0.4953961778 -0.5280588301 -0.4993924454 -0.5286040462
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Na -0.2477964625 -0.2639067284 -0.2543336703 -0.2653744863
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NaCl -0.5824798758 -0.6450046169 -0.5826776222 -0.6445015124
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N -0.0699521872 -0.0623460576 -0.0685850671 -0.0612289812
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NH2 -0.0878843416 -0.0824296923 -0.0865601127 -0.0812352134
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NH3 -0.0950136899 -0.0901800127 -0.0937098156 -0.0889850556
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NH -0.0794958513 -0.0731056166 -0.0781187645 -0.0719179613
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NO -0.1782325199 -0.1743190534 -0.1767496843 -0.1727307882
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O2 -0.1924200191 -0.1904589513 -0.1910224148 -0.1887751856
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O -0.0910218589 -0.0875546090 -0.0898909198 -0.0864188279
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OH -0.1002103463 -0.0979838416 -0.0991671184 -0.0969122841
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P2 -0.5842369195 -0.6555669758 -0.5827616762 -0.6544674672
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P -0.2822696445 -0.3161050987 -0.2807159009 -0.3151234313
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PH2 -0.2942471723 -0.3280743312 -0.2927721836 -0.3270100979
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PH3 -0.2988630395 -0.3325258599 -0.2973058817 -0.3313842662
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S2 -0.6165716694 -0.6990827387 -0.6155158016 -0.6979557168
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S -0.3030235943 -0.3421833141 -0.3019655595 -0.3412674093
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Si2 -0.5502585727 -0.6102318455 -0.5482299411 -0.6090733313
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Si2H6 -0.5726120576 -0.6319470556 -0.5697074535 -0.6299067275
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Si -0.2714232126 -0.3008543887 -0.2697844700 -0.3000332669
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SiH2_1A1 -0.2812095337 -0.3097138167 -0.2795339097 -0.3087121011
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SiH2_3B1 -0.2781646668 -0.3075800090 -0.2768033190 -0.3067820882
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SiH3 -0.2836384133 -0.3124625922 -0.2819582953 -0.3113751187
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SiH4 -0.2881348910 -0.3162555663 -0.2861286956 -0.3149067778
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SiO -0.3770581023 -0.4070063430 -0.3754850718 -0.4057080758
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SO2 -0.5087909953 -0.5522405283 -0.5072703321 -0.5504116723
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SO -0.4047241522 -0.4453052168 -0.4034548962 -0.4438693765
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