added data_CC_vqz_g09 data_HF_vqz data_HF_vqz_g09 data_LDA_vqz data_PBE_vqz
This commit is contained in:
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68
Big_data/Mixed_core/vqz/data_CC_vqz_g09
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68
Big_data/Mixed_core/vqz/data_CC_vqz_g09
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@ -0,0 +1,68 @@
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Be -0.14640082993D+02
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BeH -0.15221174050D+02
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C -0.37786447705D+02
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C2H2 -0.77209206009D+02
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C2H4 -0.78461619409D+02
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C2H6 -0.79698640985D+02
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CH -0.38418706669D+02
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CH2_1A1 -0.39071754359D+02
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CH2_3B1 -0.39087257474D+02
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CH3 -0.39772407249D+02
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CH3Cl -0.49960292293D+03
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CH4 -0.40450848876D+02
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CN -0.92591638542D+02
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CO -0.11318790475D+03
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CO2 -0.18838456325D+03
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CS -0.43571976695D+03
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Cl -0.45969324757D+03
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Cl2 -0.91947564418D+03
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ClF -0.55943785629D+03
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ClO -0.53478272671D+03
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F -0.99650199433D+02
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F2 -0.19935854395D+03
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H -0.499945568583
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H2CO -0.11436884198D+03
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H2O -0.76359763143D+02
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H2O2 -0.15140815198D+03
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H2S -0.39895549506D+03
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H3COH -0.11558880806D+03
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H3CSH -0.43820097840D+03
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HCN -0.93301254992D+02
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HCO -0.11371787862D+03
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HCl -0.46036210782D+03
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HF -0.10037316856D+03
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HOCl -0.53544450122D+03
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Li -0.74498272713D+01
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Li2 -0.14940903058D+02
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LiF -0.10731982189D+03
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LiH -0.80425827663D+01
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Mg -0.19967976443D+03
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N -0.54524683358D+02
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N2 -0.10940438477D+03
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N2H4 -0.11173585974D+03
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NH -0.55154450368D+02
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NH2 -0.55810717987D+02
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NH3 -0.56492989182D+02
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NO -0.12975451840D+03
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Na -0.16187085496D+03
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Na2 -0.32378072980D+03
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NaCl -0.62172064831D+03
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O -0.74993456741D+02
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O2 -0.15017356212D+03
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OH -0.75661553971D+02
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P -0.34082784835D+03
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P2 -0.68183204008D+03
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PH2 -0.34206968958D+03
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PH3 -0.34270793893D+03
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S -0.39766701064D+03
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S2 -0.79549120287D+03
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SO -0.47285245443D+03
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SO2 -0.54804663959D+03
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Si -0.28893754890D+03
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Si2 -0.57799220369D+03
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Si2H6 -0.58172021928D+03
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SiH2_1A1 -0.29017997596D+03
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SiH2_3B1 -0.29014781856D+03
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SiH3 -0.29079780777D+03
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SiH4 -0.29145070837D+03
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SiO -0.36422905944D+03
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68
Big_data/Mixed_core/vqz/data_HF_vqz
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68
Big_data/Mixed_core/vqz/data_HF_vqz
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Be -14.57296812720507
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BeH -15.15305869213004
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C -37.68829840131491
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C2H2 -76.85476976139270
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C2H4 -78.06907427868512
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C2H6 -79.26477693512471
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CH -38.27894608464611
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CH2_1A1 -38.89448293559193
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CH2_3B1 -38.93448751584025
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CH3 -39.57558681782810
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CH3Cl -499.1543280993102
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CH4 -40.21601918888557
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CN -92.22419264435091
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CO -112.7884861931737
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CO2 -187.7209954933071
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CS -435.3591694297441
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Cl -459.4832372539939
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Cl2 -919.0068104548476
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ClF -558.9142126874182
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ClO -534.3072978482496
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F -99.40895185199540
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F2 -198.7711408659515
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H -0.4999455685829877
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H2CO -113.9207980948414
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H2O -76.06438613129674
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H2O2 -150.8483909003512
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H2S -398.7177323757796
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H3COH -115.0983986400604
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H3CSH -437.7636027344979
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HCN -92.91456547575764
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HCO -113.2955410939483
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HCl -460.1110660575816
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HF -100.0675593182348
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HOCl -534.9296674725636
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Li -7.432695138248977
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Li2 -14.87172889231322
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LiF -106.9906625964101
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LiH -7.987180957039606
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Mg -199.6142329065163
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N -54.40017589867441
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N2 -108.9908579848596
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N2H4 -111.2328360929977
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NH -54.97700699893048
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NH2 -55.58516596028572
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NH3 -56.22253619689485
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NO -129.2984052333838
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Na -161.8586764451329
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Na2 -323.7159444905621
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NaCl -621.4584958946538
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O -74.81084355524594
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O2 -149.6642168454166
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OH -75.42060366285608
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P -340.7183347139956
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P2 -681.4969440916274
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PH2 -341.8855049084376
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PH3 -342.4920950130430
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S -397.5066307289665
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S2 -795.0890819100345
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SO -472.3970417430064
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SO2 -547.3104871767462
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Si -288.8541070765065
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Si2 -577.7785895475525
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Si2H6 -581.3805126036702
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SiH2_1A1 -290.0337555547579
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SiH2_3B1 -290.0255204365699
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SiH3 -290.6433817048963
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SiH4 -291.2659988107308
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SiO -363.8503079460282
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68
Big_data/Mixed_core/vqz/data_HF_vqz_g09
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68
Big_data/Mixed_core/vqz/data_HF_vqz_g09
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@ -0,0 +1,68 @@
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Be -14.5729680887
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BeH -15.1530586561
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C -37.6882982133
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C2H2 -76.8547694185
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C2H4 -78.0690739126
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C2H6 -79.2647765432
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CH -38.2789458981
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CH2_1A1 -38.8944827373
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CH2_3B1 -38.9344873301
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CH3 -39.5755866163
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CH3Cl -499.154327809
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CH4 -40.2160189855
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CN -92.2241923890
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CO -112.788485682
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CO2 -187.720994643
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CS -435.359169203
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Cl -459.483237180
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Cl2 -919.006810421
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ClF -558.914212603
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ClO -534.307297509
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F -99.4089518009
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F2 -198.771140754
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H -0.499945568583
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H2CO -113.920797665
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H2O -76.0643858470
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H2O2 -150.848390371
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H2S -398.717732363
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H3COH -115.098398154
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H3CSH -437.763602519
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HCN -92.9145652836
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HCO -113.295540679
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HCl -460.111065983
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HF -100.067559272
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HOCl -534.929667132
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Li -7.43269512830
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Li2 -14.8717288551
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LiF -106.990662525
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LiH -7.98718094862
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Mg -199.614232889
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N -54.4001758826
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N2 -108.990857991
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N2H4 -111.232836051
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NH -54.9770069894
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NH2 -55.5851659656
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NH3 -56.2225361861
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NO -129.298404896
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Na -161.858676410
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Na2 -323.715944437
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NaCl -621.458495757
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O -74.8108432950
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O2 -149.664216374
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OH -75.4206033808
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P -340.718334671
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P2 -681.496943950
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PH2 -341.885504842
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PH3 -342.492094937
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S -397.506630709
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S2 -795.089081822
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SO -472.397041436
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SO2 -547.310486557
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Si -288.854107063
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Si2 -577.778589221
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Si2H6 -581.380512618
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SiH2_1A1 -290.033709154
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SiH2_3B1 -290.025484583
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SiH3 -290.643381704
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SiH4 -291.265998816
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SiO -363.850307683
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68
Big_data/Mixed_core/vqz/data_LDA_vqz
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68
Big_data/Mixed_core/vqz/data_LDA_vqz
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@ -0,0 +1,68 @@
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Be -0.0226034950 -0.0226034950
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BeH -0.0224900019 -0.0224900019
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C -0.0256079522 -0.0038538522
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C2H2 -0.0553072746 -0.0137639356
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C2H4 -0.0554250525 -0.0143617096
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C2H6 -0.0556973191 -0.0152403286
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CH -0.0266095052 -0.0052982847
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CH2_1A1 -0.0273506173 -0.0064476154
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CH2_3B1 -0.0263060521 -0.0054322983
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CH3 -0.0273519911 -0.0068686778
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CH3Cl -0.2626543069 -0.0262658191
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CH4 -0.0279868497 -0.0078736192
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CN -0.0576936373 -0.0157170722
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CO -0.0630029244 -0.0212213553
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CO2 -0.0991628514 -0.0372876322
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CS -0.2571902172 -0.0190279402
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Cl -0.2341230707 -0.0173300362
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Cl2 -0.4698487637 -0.0371925352
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ClF -0.2754060390 -0.0388641555
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ClO -0.2698072993 -0.0328873819
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F -0.0395812282 -0.0191105456
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F2 -0.0808598710 -0.0401906263
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H -0.0000000000 -0.0000000000
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H2CO -0.0635697811 -0.0224471922
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H2O -0.0364858227 -0.0160675916
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H2O2 -0.0721186696 -0.0310657487
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H2S -0.2293728691 -0.0131299463
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H3COH -0.0641087935 -0.0234083920
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H3CSH -0.2572885998 -0.0208586533
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HCN -0.0585180297 -0.0169727834
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HCO -0.0629753162 -0.0214884420
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HCl -0.2345852938 -0.0184651797
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HF -0.0412558934 -0.0210037388
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HOCl -0.2708148344 -0.0340889779
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Li -0.0231626228 -0.0231626228
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Li2 -0.0446972824 -0.0446972824
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LiF -0.0649189145 -0.0445551110
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LiH -0.0231480990 -0.0231480990
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Mg -0.2264253254 -0.1856126473
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N -0.0273911306 -0.0064716850
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N2 -0.0614470691 -0.0199485317
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N2H4 -0.0627860072 -0.0222160809
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NH -0.0291669212 -0.0083403624
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NH2 -0.0305366938 -0.0100231554
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NH3 -0.0315479437 -0.0113845095
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NO -0.0657633345 -0.0242928741
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Na -0.2331713838 -0.1919151748
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Na2 -0.4598447837 -0.3779595981
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NaCl -0.4675955584 -0.2101734902
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O -0.0334892673 -0.0125171033
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O2 -0.0698591368 -0.0283863947
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OH -0.0352276617 -0.0145259529
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P -0.2234275884 -0.0051410935
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P2 -0.4518257024 -0.0170555308
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PH2 -0.2246236901 -0.0077971807
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PH3 -0.2248048501 -0.0086965341
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S -0.2284186759 -0.0108513269
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S2 -0.4590981218 -0.0254211398
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SO -0.2645103409 -0.0271060187
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SO2 -0.3014393007 -0.0445448605
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Si -0.2242036412 -0.0030920144
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Si2 -0.4497544981 -0.0088170087
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Si2H6 -0.4463545366 -0.0121795688
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SiH2_1A1 -0.2184517625 -0.0041135456
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SiH2_3B1 -0.2175495369 -0.0034810085
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SiH3 -0.2228388010 -0.0051119460
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SiH4 -0.2225532924 -0.0060466993
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SiO -0.2612306201 -0.0208146830
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68
Big_data/Mixed_core/vqz/data_PBE_vqz
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68
Big_data/Mixed_core/vqz/data_PBE_vqz
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Be -0.0235576391 -0.0235576391
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BeH -0.0233187352 -0.0233187352
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C -0.0282419648 -0.0030630717
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C2H2 -0.0606200468 -0.0119755448
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C2H4 -0.0608819722 -0.0125176545
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C2H6 -0.0610255755 -0.0132726149
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CH -0.0292478126 -0.0044614099
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CH2_1A1 -0.0299947781 -0.0055548334
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CH2_3B1 -0.0290123543 -0.0045512961
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CH3 -0.0300637798 -0.0059188867
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CH3Cl -0.3362109603 -0.0231027974
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CH4 -0.0306484411 -0.0068537405
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CN -0.0642640780 -0.0138051861
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CO -0.0710644045 -0.0192981444
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CO2 -0.1124125764 -0.0340507125
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CS -0.3251387959 -0.0164359194
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Cl -0.3049264563 -0.0151517552
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Cl2 -0.6115265305 -0.0328159656
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ClF -0.3534094480 -0.0356824329
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ClO -0.3459213824 -0.0294651929
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F -0.0466591205 -0.0180274063
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F2 -0.0951614651 -0.0382108562
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H 0.0000000000 0.0000000000
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H2CO -0.0715539636 -0.0203281428
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H2O -0.0416065327 -0.0146987077
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H2O2 -0.0824182367 -0.0284520627
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H2S -0.2946185471 -0.0112467882
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H3COH -0.0719417428 -0.0211220318
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H3CSH -0.3251738923 -0.0179824470
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HCN -0.0650928015 -0.0150039298
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HCO -0.0709511479 -0.0194389586
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HCl -0.3055208427 -0.0162991971
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HF -0.0483010693 -0.0199054622
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HOCl -0.3468566375 -0.0306055931
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Li -0.0229061346 -0.0229061346
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Li2 -0.0443718286 -0.0443718286
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LiF -0.0715679455 -0.0430849575
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LiH -0.0229240227 -0.0229240227
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Mg -0.2693724773 -0.2385173258
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N -0.0311725114 -0.0051870823
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N2 -0.0693628260 -0.0178728247
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N2H4 -0.0703632498 -0.0197206599
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NH -0.0329463658 -0.0071182518
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NH2 -0.0343203618 -0.0087792264
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NH3 -0.0353325375 -0.0100889634
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NO -0.0749021499 -0.0220074231
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Na -0.2679628225 -0.2384841339
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Na2 -0.5305653690 -0.4701905209
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NaCl -0.5733153392 -0.2542499358
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O -0.0385850054 -0.0111393989
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O2 -0.0801288314 -0.0258081091
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OH -0.0403410267 -0.0131757347
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P -0.2832432046 -0.0038792450
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P2 -0.5715948895 -0.0142105257
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PH2 -0.2847421392 -0.0064345085
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PH3 -0.2850974801 -0.0072918966
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S -0.2933872745 -0.0089693058
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S2 -0.5892125042 -0.0216204348
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SO -0.3347796338 -0.0239853905
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SO2 -0.3771947300 -0.0403339942
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Si -0.2782040705 -0.0023024058
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Si2 -0.5579772157 -0.0070053890
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Si2H6 -0.5569365141 -0.0101399098
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SiH2_1A1 -0.2746496044 -0.0033834099
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SiH2_3B1 -0.2738695084 -0.0027802493
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SiH3 -0.2779812881 -0.0041906696
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SiH4 -0.2780650968 -0.0050538603
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SiO -0.3208553523 -0.0185333513
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