refs

Data/data_very_last/data_HF_PBE_VDZ

@@ -1,67 +0,0 @@
-Be   -0.0351824769 -0.0351824769
-BeH   -0.0388552485 -0.0388552485
-C   -0.0510699993 -0.0116430207
-C2H2   -0.1344183101 -0.0576176112
-C2H4   -0.1399273614 -0.0633948925
-C2H6   -0.1468790719 -0.0707099955
-CH   -0.0589419464 -0.0202153332
-CH2_1A1   -0.0656398423 -0.0273315465
-CH2_3B1   -0.0620543871 -0.0232698651
-CH3   -0.0697891625 -0.0314918277
-CH3Cl   -0.4485264458 -0.0926268919
-CH4   -0.0756296302 -0.0376105963
-CN   -0.1385480264 -0.0595364666
-CO   -0.1602621525 -0.0808292444
-CO2   -0.2643184625 -0.1448377360
-CS   -0.4107390525 -0.0626738459
-Cl   -0.3708024335 -0.0523447499
-Cl2   -0.7514903638 -0.1150230048
-ClF   -0.4945350455 -0.1356678610
-ClO   -0.4711260728 -0.1122111380
-F   -0.1143711298 -0.0733840510
-F2   -0.2359173340 -0.1543785379
-H   -0.0000000000 -0.0000000000
-H2CO   -0.1684756864 -0.0896113120
-H2O   -0.1067167252 -0.0661534923
-H2O2   -0.2043054457 -0.1229086249
-H2S   -0.3540431607 -0.0453383842
-H3COH   -0.1768437028 -0.0983067067
-H3CSH   -0.4263637821 -0.0794433089
-HCN   -0.1462686680 -0.0677303702
-HCO   -0.1630027055 -0.0838621283
-HCl   -0.3774160940 -0.0597949312
-HF   -0.1244695758 -0.0839343737
-HOCl   -0.4778474503 -0.1191174411
-Li   -0.0318454142 -0.0318454142
-Li2   -0.0643723698 -0.0643723698
-LiF   -0.1572266491 -0.1167987935
-LiH   -0.0353611396 -0.0353611396
-N   -0.0623457321 -0.0202876832
-N2   -0.1586700147 -0.0784429887
-N2H4   -0.1745072025 -0.0950612790
-NH   -0.0731075734 -0.0322196438
-NH2   -0.0824285826 -0.0423164076
-NH3   -0.0901902394 -0.0505399718
-NO   -0.1743177099 -0.0934132184
-Na   -0.2639030394 -0.2359599037
-Na2   -0.5280585959 -0.4720578896
-NaCl   -0.6450010959 -0.2995748174
-O   -0.0875538843 -0.0456715876
-O2   -0.1904575335 -0.1084892767
-OH   -0.0979824163 -0.0569610693
-P   -0.3161047916 -0.0141211802
-P2   -0.6555656358 -0.0534854684
-PH2   -0.3280651835 -0.0277206946
-PH3   -0.3325322133 -0.0328347930
-S   -0.3421827385 -0.0318861549
-S2   -0.6990817187 -0.0799918716
-SO   -0.4453029862 -0.0951906955
-SO2   -0.5522375300 -0.1629624930
-Si   -0.3008543507 -0.0076854003
-Si2   -0.6102306083 -0.0250911188
-Si2H6   -0.6319233510 -0.0497254693
-SiH2_1A1   -0.3097315922 -0.0176291740
-SiH2_3B1   -0.3075640871 -0.0153832428
-SiH3   -0.3124534206 -0.0208577756
-SiH4   -0.3162563540 -0.0252934030
-SiO   -0.4069844592 -0.0734567575

Data/data_very_last/data_HF_PBE_VTZ

@@ -1,67 +0,0 @@
-Be   -0.0309013145 -0.0309013145
-BeH   -0.0316145298 -0.0316145298
-C   -0.0388318069 -0.0046816952
-C2H2   -0.0841433373 -0.0224138528
-C2H4   -0.0853005505 -0.0241486902
-C2H6   -0.0868997115 -0.0266610254
-CH   -0.0402553268 -0.0076047800
-CH2_1A1   -0.0416215816 -0.0100199443
-CH2_3B1   -0.0400487383 -0.0086049088
-CH3   -0.0420020051 -0.0114272905
-CH3Cl   -0.3698850729 -0.0419830016
-CH4   -0.0435011721 -0.0135465301
-CN   -0.0914796470 -0.0243940902
-CO   -0.1038539029 -0.0347850972
-CO2   -0.1669683487 -0.0631245956
-CS   -0.3514493393 -0.0282683974
-Cl   -0.3237107885 -0.0251061700
-Cl2   -0.6522350554 -0.0564141738
-ClF   -0.3994321930 -0.0630130291
-ClO   -0.3867460827 -0.0519556694
-F   -0.0713938032 -0.0326146670
-F2   -0.1460663779 -0.0690829288
-H   -0.0000000000 -0.0000000000
-H2CO   -0.1044833782 -0.0374104866
-H2O   -0.0636792211 -0.0274880953
-H2O2   -0.1255397322 -0.0527287816
-H2S   -0.3095110467 -0.0199529075
-H3COH   -0.1066215516 -0.0402851003
-H3CSH   -0.3541904541 -0.0344648662
-HCN   -0.0928207149 -0.0274605257
-HCO   -0.1034237474 -0.0353770549
-HCl   -0.3257738564 -0.0281293426
-HF   -0.0752834856 -0.0371338967
-HOCl   -0.3894116470 -0.0551957717
-Li   -0.0225237049 -0.0225237049
-Li2   -0.0448198458 -0.0448198458
-LiF   -0.0985037289 -0.0602608535
-LiH   -0.0235029139 -0.0235029139
-N   -0.0445627146 -0.0084792507
-N2   -0.1011462516 -0.0324265470
-N2H4   -0.1053731046 -0.0379460253
-NH   -0.0478115931 -0.0127343655
-NH2   -0.0506238211 -0.0163957119
-NH3   -0.0527749537 -0.0194016267
-NO   -0.1109873352 -0.0397556097
-Na   -0.2536086727 -0.2248984566
-Na2   -0.5055206591 -0.4478379861
-NaCl   -0.5811598636 -0.2549616839
-O   -0.0573115436 -0.0196897146
-O2   -0.1205776161 -0.0469040922
-OH   -0.0608209062 -0.0240076645
-P   -0.2877659514 -0.0060454212
-P2   -0.5850301932 -0.0243624012
-PH2   -0.2909868780 -0.0114079368
-PH3   -0.2918527102 -0.0133973054
-S   -0.3061745192 -0.0145222859
-S2   -0.6188515627 -0.0379786866
-SO   -0.3701804163 -0.0428536136
-SO2   -0.4367558167 -0.0745065179
-Si   -0.2716784652 -0.0032063675
-Si2   -0.5457046182 -0.0106276252
-Si2H6   -0.5493713365 -0.0203449579
-SiH2_1A1   -0.2736718366 -0.0068350197
-SiH2_3B1   -0.2728468508 -0.0059770954
-SiH3   -0.2738183016 -0.0079983090
-SiH4   -0.2742005187 -0.0096508705
-SiO   -0.3369993833 -0.0323472862