loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

removed Cheese nan

Browse Source
This commit is contained in:
eginer 2019-04-02 13:36:54 +02:00
parent 25ab254f48
commit 05f0113ccd
17 changed files with 73 additions and 73 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
View File

@ -61,8 +61,8 @@ SO2 -548.225397742
Si -289.186543405 Si -289.186543405
Si2 -578.477954327 Si2 -578.477954327
Si2H6 -582.183474712 Si2H6 -582.183474712
SiH2_1A1 nan SiH2_1A1 -290.414511034
SiH2_3B1 nan SiH2_3B1 -290.382489173
SiH3 -291.031621264 SiH3 -291.031621264
SiH4 -291.680851173 SiH4 -291.680851173
SiO -364.458391562 SiO -364.458391562

4
Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
View File

@ -61,8 +61,8 @@ SO2 -547.881152702
Si -288.92821963 Si -288.92821963
Si2 -577.962828396 Si2 -577.962828396
Si2H6 -581.672073051 Si2H6 -581.672073051
SiH2_1A1 nan SiH2_1A1 -290.158929255
SiH2_3B1 nan SiH2_3B1 -290.126787481
SiH3 -290.775315479 SiH3 -290.775315479
SiH4 -291.425309549 SiH4 -291.425309549
SiO -364.159671707 SiO -364.159671707

4
Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
View File

@ -61,8 +61,8 @@ SO2 -548.299886885
Si -289.231361302 Si -289.231361302
Si2 -578.56994727 Si2 -578.56994727
Si2H6 -582.275150219 Si2H6 -582.275150219
SiH2_1A1 nan SiH2_1A1 -290.460313268
SiH2_3B1 nan SiH2_3B1 -290.428031282
SiH3 -291.076775109 SiH3 -291.076775109
SiH4 -291.726186439 SiH4 -291.726186439
SiO -364.511671407 SiO -364.511671407

4
Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
View File

@ -61,8 +61,8 @@ SO2 -547.895789242
Si -288.924775313 Si -288.924775313
Si2 -577.957798579 Si2 -577.957798579
Si2H6 -581.665435081 Si2H6 -581.665435081
SiH2_1A1 nan SiH2_1A1 -290.155712711
SiH2_3B1 nan SiH2_3B1 -290.123388553
SiH3 -290.771528374 SiH3 -290.771528374
SiH4 -291.421421968 SiH4 -291.421421968
SiO -364.164148528 SiO -364.164148528

4
Big_data/Mixed_core/vdz/data_LDA_vdz
View File

@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016
Si -0.2715108952 -0.0131871202 Si -0.2715108952 -0.0131871202
Si2 -0.5507656768 -0.0356397461 Si2 -0.5507656768 -0.0356397461
Si2H6 -0.5724035623 -0.0610019011 Si2H6 -0.5724035623 -0.0610019011
SiH2_1A1 NaN NaN SiH2_1A1 -0.2770785343 -0.0214967547
SiH2_3B1 NaN NaN SiH2_3B1 -0.2747277534 -0.0190260608
SiH3 -0.2833765038 -0.0270707189 SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795 SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674 SiO -0.3779090216 -0.0791891674

4
Big_data/Mixed_core/vdz/data_PBE_vdz
View File

@ -61,8 +61,8 @@ SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029 Si -0.3163287916 -0.0097428029
Si2 -0.6427586203 -0.0306099293 Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312 Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 NaN NaN SiH2_1A1 -0.3228807680 -0.0182802113
SiH2_3B1 NaN NaN SiH2_3B1 -0.3202698623 -0.0156271327
SiH3 -0.3285303494 -0.0232836139 SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979 SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882 SiO -0.4311888674 -0.0836659882

4
Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
View File

@ -61,8 +61,8 @@ SO2 -548.35196531
Si -289.167756703 Si -289.167756703
Si2 -578.450188318 Si2 -578.450188318
Si2H6 -582.168592009 Si2H6 -582.168592009
SiH2_1A1 nan SiH2_1A1 -290.403498381
SiH2_3B1 nan SiH2_3B1 -290.370141003
SiH3 -291.022732851 SiH3 -291.022732851
SiH4 -291.674285408 SiH4 -291.674285408
SiO -364.492368332 SiO -364.492368332

4
Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
View File

@ -61,8 +61,8 @@ SO2 -548.052914466
Si -288.939308181 Si -288.939308181
Si2 -577.995290413 Si2 -577.995290413
Si2H6 -581.720537864 Si2H6 -581.720537864
SiH2_1A1 nan SiH2_1A1 -290.179395481
SiH2_3B1 nan SiH2_3B1 -290.146351124
SiH3 -290.797483785 SiH3 -290.797483785
SiH4 -291.450471459 SiH4 -291.450471459
SiO -364.233727059 SiO -364.233727059

4
Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
View File

@ -61,8 +61,8 @@ SO2 -548.426113136
Si -289.218540101 Si -289.218540101
Si2 -578.552023372 Si2 -578.552023372
Si2H6 -582.27054397 Si2H6 -582.27054397
SiH2_1A1 nan SiH2_1A1 -290.455099302
SiH2_3B1 nan SiH2_3B1 -290.421735329
SiH3 -291.073722678 SiH3 -291.073722678
SiH4 -291.725266201 SiH4 -291.725266201
SiO -364.54910085 SiO -364.54910085

4
Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
View File

@ -61,8 +61,8 @@ SO2 -548.050155508
Si -288.937597939 Si -288.937597939
Si2 -577.991999252 Si2 -577.991999252
Si2H6 -581.71636488 Si2H6 -581.71636488
SiH2_1A1 nan SiH2_1A1 -290.177781503
SiH2_3B1 nan SiH2_3B1 -290.144712424
SiH3 -290.795429838 SiH3 -290.795429838
SiH4 -291.44825893 SiH4 -291.44825893
SiO -364.231443471 SiO -364.231443471

4
Big_data/Mixed_core/vtz/data_LDA_vtz
View File

@ -61,8 +61,8 @@ SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310 Si -0.2347189528 -0.0062704310
Si2 -0.4721940381 -0.0172961327 Si2 -0.4721940381 -0.0172961327
Si2H6 -0.4737710886 -0.0257169440 Si2H6 -0.4737710886 -0.0257169440
SiH2_1A1 NaN NaN SiH2_1A1 -0.2328012114 -0.0086983106
SiH2_3B1 NaN NaN SiH2_3B1 -0.2313789330 -0.0075890537
SiH3 -0.2362603214 -0.0110112545 SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091 SiH4 -0.2369354578 -0.0131215091
SiO -0.2975595719 -0.0389182995 SiO -0.2975595719 -0.0389182995

4
Big_data/Mixed_core/vtz/data_PBE_vtz
View File

@ -61,8 +61,8 @@ SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889 Si -0.2855023506 -0.0045601889
Si2 -0.5740290921 -0.0140049717 Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598 Si2H6 -0.5757230504 -0.0215439598
SiH2_1A1 NaN NaN SiH2_1A1 -0.2844021324 -0.0070843332
SiH2_3B1 NaN NaN SiH2_3B1 -0.2829732592 -0.0059503541
SiH3 -0.2872501484 -0.0089573078 SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799 SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108 SiO -0.3542920898 -0.0366347108

4
Data_DFT/data_LDA_vdz
View File

@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016
Si -0.2715108952 -0.0131871202 Si -0.2715108952 -0.0131871202
Si2 -0.5507656768 -0.0356397461 Si2 -0.5507656768 -0.0356397461
Si2H6 -0.5724035623 -0.0610019011 Si2H6 -0.5724035623 -0.0610019011
SiH2_1A1 NaN NaN SiH2_1A1 -0.2770785343 -0.0214967547
SiH2_3B1 NaN NaN SiH2_3B1 -0.2747277534 -0.0190260608
SiH3 -0.2833765038 -0.0270707189 SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795 SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674 SiO -0.3779090216 -0.0791891674

32
Data_DFT/data_LDA_vtz
View File

@ -1,17 +1,6 @@
Be -0.0327989598 -0.0327989598 Be -0.0327989598 -0.0327989598
Cl -0.2716002787 -0.0303364272
C -0.0401180931 -0.0082170012
F -0.0670869374 -0.0350413971
H -0.0000000000 -0.0000000000
Li -0.0252407586 -0.0252407586
Mg -0.2379278391 -0.1964955151
Na -0.2349287586 -0.1935836879
N -0.0449296695 -0.0125744500
O -0.0561024762 -0.0238187957
P -0.2454871270 -0.0100369599
Si -0.2347189528 -0.0062704310
S -0.2596834599 -0.0197274715
BeH -0.0333801539 -0.0333801539 BeH -0.0333801539 -0.0333801539
C -0.0401180931 -0.0082170012
C2H2 -0.0846907991 -0.0285670680 C2H2 -0.0846907991 -0.0285670680
C2H4 -0.0861738057 -0.0305819505 C2H4 -0.0861738057 -0.0305819505
C2H6 -0.0878086275 -0.0330794992 C2H6 -0.0878086275 -0.0330794992
@ -20,49 +9,60 @@ CH2_1A1 -0.0429234590 -0.0139175032
CH2_3B1 -0.0407741586 -0.0120329904 CH2_3B1 -0.0407741586 -0.0120329904
CH3 -0.0431000736 -0.0152105043 CH3 -0.0431000736 -0.0152105043
CH3Cl -0.3170219303 -0.0492907271 CH3Cl -0.3170219303 -0.0492907271
CH3SH -0.3062867717 -0.0410707426
CH4 -0.0447416356 -0.0174931129 CH4 -0.0447416356 -0.0174931129
CN -0.0910279914 -0.0310474769 CN -0.0910279914 -0.0310474769
CO -0.1011619981 -0.0405239904 CO -0.1011619981 -0.0405239904
CO2 -0.1600466096 -0.0706050744 CO2 -0.1600466096 -0.0706050744
CS -0.3042301655 -0.0353892900 CS -0.3042301655 -0.0353892900
Cl -0.2716002787 -0.0303364272
Cl2 -0.5460300760 -0.0650948749 Cl2 -0.5460300760 -0.0650948749
ClF -0.3416937299 -0.0696976163 ClF -0.3414703156 -0.0695192538
ClO -0.3313872875 -0.0593748094 ClO -0.3313872875 -0.0593748094
F -0.0670869374 -0.0350413971
F2 -0.1365021988 -0.0732336749 F2 -0.1365021988 -0.0732336749
H -0.0000000000 -0.0000000000
H2CO -0.1022983288 -0.0437820557 H2CO -0.1022983288 -0.0437820557
H2O -0.0618798151 -0.0313983132 H2O -0.0618798151 -0.0313983132
H2O2 -0.1209514091 -0.0593992429 H2O2 -0.1209514091 -0.0593992429
H2S -0.2625301206 -0.0247925688 H2S -0.2625301206 -0.0247925688
H3COH -0.1046055790 -0.0467469333 H3COH -0.1046055790 -0.0467469333
CH3SH -0.3062867717 -0.0410707426
HCN -0.0920116133 -0.0338793784 HCN -0.0920116133 -0.0338793784
HCO -0.1011986577 -0.0415562746 HCO -0.1011986577 -0.0415562746
HCl -0.2732842838 -0.0329631992 HCl -0.2732842838 -0.0329631992
HF -0.0702758722 -0.0390515788 HF -0.0702758722 -0.0390515788
HOCl -0.3334355943 -0.0622013870 HOCl -0.3334355943 -0.0622013870
Li -0.0252407586 -0.0252407586
Li2 -0.0505527036 -0.0505527036 Li2 -0.0505527036 -0.0505527036
LiF -0.0971317138 -0.0658197256 LiF -0.0971317138 -0.0658197256
LiH -0.0267228684 -0.0267228684 LiH -0.0267228684 -0.0267228684
Mg -0.2379278391 -0.1964955151
N -0.0449296695 -0.0125744500
N2 -0.0988053590 -0.0387037497 N2 -0.0988053590 -0.0387037497
N2H4 -0.1038666453 -0.0452949086 N2H4 -0.1038666453 -0.0452949086
NH -0.0480086507 -0.0170390457 NH -0.0480086507 -0.0170390457
NH2 -0.0506701293 -0.0207134036 NH2 -0.0506701293 -0.0207134036
NH3 -0.0527275152 -0.0237231901 NH3 -0.0527275152 -0.0237231901
NO -0.1075265106 -0.0462008929 NO -0.1075265106 -0.0462008929
Na -0.2349287586 -0.1935836879
Na2 -0.4677274364 -0.3850801760 Na2 -0.4677274364 -0.3850801760
NaCl -0.5102265837 -0.2285891276 NaCl -0.5102265837 -0.2285891276
O -0.0561024762 -0.0238187957
O2 -0.1157786835 -0.0534033907 O2 -0.1157786835 -0.0534033907
OH -0.0592857464 -0.0280217832 OH -0.0592857464 -0.0280217832
P -0.2454871270 -0.0100369599
P2 -0.4998236961 -0.0319527336 P2 -0.4998236961 -0.0319527336
PH2 -0.2487133414 -0.0156071588 PH2 -0.2487133414 -0.0156071588
PH3 -0.2494577700 -0.0176393280 PH3 -0.2494577700 -0.0176393280
S -0.2596834599 -0.0197274715
S2 -0.5235551985 -0.0460842388 S2 -0.5235551985 -0.0460842388
SO -0.3199384469 -0.0499824101 SO -0.3199384469 -0.0499824101
SO2 -0.3811127705 -0.0820619255 SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310
Si2 -0.4721940381 -0.0172961327 Si2 -0.4721940381 -0.0172961327
Si2H6 -0.4737710886 -0.0257169440 Si2H6 -0.4737710886 -0.0257169440
SiH2_1A1 NaN NaN SiH2_1A1 -0.2328012114 -0.0086983106
SiH2_3B1 NaN NaN SiH2_3B1 -0.2313789330 -0.0075890537
SiH3 -0.2362603214 -0.0110112545 SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091 SiH4 -0.2369354578 -0.0131215091
SiO -0.2975595719 -0.0389182995 SiO -0.2975595719 -0.0389182995

30
Data_DFT/data_PBE_vdz
View File

@ -1,17 +1,6 @@
Be -0.0373495444 -0.0373495444 Be -0.0373495444 -0.0373495444
Cl -0.3885209083 -0.0560078694
C -0.0555290731 -0.0154408226
F -0.1223201573 -0.0803409119
H 0.0000000000 0.0000000000
Li -0.0330698781 -0.0330698781
Mg -0.2896236416 -0.2609346054
Na -0.2785333650 -0.2497469380
N -0.0668413610 -0.0241885640
O -0.0939427871 -0.0513523073
P -0.3312195545 -0.0157751787
Si -0.3163287916 -0.0097428029
S -0.3584611026 -0.0345136617
BeH -0.0410353249 -0.0410353249 BeH -0.0410353249 -0.0410353249
C -0.0555290731 -0.0154408226
C2H2 -0.1449749881 -0.0671603762 C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090 C2H4 -0.1513278397 -0.0737412090
C2H6 -0.1584151508 -0.0811723311 C2H6 -0.1584151508 -0.0811723311
@ -20,49 +9,60 @@ CH2_1A1 -0.0719888543 -0.0331095335
CH2_3B1 -0.0671338360 -0.0278347317 CH2_3B1 -0.0671338360 -0.0278347317
CH3 -0.0758564859 -0.0370715429 CH3 -0.0758564859 -0.0370715429
CH3Cl -0.4733004748 -0.1026996287 CH3Cl -0.4733004748 -0.1026996287
CH3SH -0.4492819889 -0.0880480425
CH4 -0.0822254875 -0.0437158999 CH4 -0.0822254875 -0.0437158999
CN -0.1500879138 -0.0703613330 CN -0.1500879138 -0.0703613330
CO -0.1726132269 -0.0919640581 CO -0.1726132269 -0.0919640581
CO2 -0.2831236534 -0.1616481462 CO2 -0.2831236534 -0.1616481462
CS -0.4329368116 -0.0703841291 CS -0.4329368116 -0.0703841291
Cl -0.3885209083 -0.0560078694
Cl2 -0.7871856722 -0.1227184008 Cl2 -0.7871856722 -0.1227184008
ClF -0.5211913520 -0.1475015946 ClF -0.5211913520 -0.1475015946
ClO -0.4957172706 -0.1218540945 ClO -0.4957172706 -0.1218540945
F -0.1223201573 -0.0803409119
F2 -0.2533785738 -0.1698863231 F2 -0.2533785738 -0.1698863231
H 0.0000000000 0.0000000000
H2CO -0.1821036470 -0.1020535445 H2CO -0.1821036470 -0.1020535445
H2O -0.1151843702 -0.0739483867 H2O -0.1151843702 -0.0739483867
H2O2 -0.2202808130 -0.1375984600 H2O2 -0.2202808130 -0.1375984600
H2S -0.3717446584 -0.0492649617 H2S -0.3717446584 -0.0492649617
H3COH -0.1907827429 -0.1110545651 H3COH -0.1907827429 -0.1110545651
CH3SH -0.4492819889 -0.0880480425
HCN -0.1580317403 -0.0784949888 HCN -0.1580317403 -0.0784949888
HCO -0.1757336411 -0.0954157746 HCO -0.1757336411 -0.0954157746
HCl -0.3958443424 -0.0640517843 HCl -0.3958443424 -0.0640517843
HF -0.1336185503 -0.0921053995 HF -0.1336185503 -0.0921053995
HOCl -0.5036558536 -0.1302953182 HOCl -0.5036558536 -0.1302953182
Li -0.0330698781 -0.0330698781
Li2 -0.0673607104 -0.0673607104 Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230 LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808 LiH -0.0373274808 -0.0373274808
Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826 N2 -0.1710255251 -0.0897902826
N2H4 -0.1885832595 -0.1081508455 N2H4 -0.1885832595 -0.1081508455
NH -0.0791062491 -0.0377205891 NH -0.0791062491 -0.0377205891
NH2 -0.0893357924 -0.0487478190 NH2 -0.0893357924 -0.0487478190
NH3 -0.0977273295 -0.0575625902 NH3 -0.0977273295 -0.0575625902
NO -0.1874295428 -0.1053610308 NO -0.1874295428 -0.1053610308
Na -0.2785333650 -0.2497469380
Na2 -0.5577420799 -0.5000361560 Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901 NaCl -0.6776475844 -0.3171056901
O -0.0939427871 -0.0513523073
O2 -0.2036915694 -0.1205526547 O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670 OH -0.1056053338 -0.0639339670
P -0.3312195545 -0.0157751787
P2 -0.6883597046 -0.0595575128 P2 -0.6883597046 -0.0595575128
PH2 -0.3449442313 -0.0310183698 PH2 -0.3449442313 -0.0310183698
PH3 -0.3499867422 -0.0366850358 PH3 -0.3499867422 -0.0366850358
S -0.3584611026 -0.0345136617
S2 -0.7311532954 -0.0845961237 S2 -0.7311532954 -0.0845961237
SO -0.4682625281 -0.1038642151 SO -0.4682625281 -0.1038642151
SO2 -0.5831776854 -0.1790800416 SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029
Si2 -0.6427586203 -0.0306099293 Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312 Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 NaN NaN SiH2_1A1 -0.3228807680 -0.0182802113
SiH2_3B1 NaN NaN SiH2_3B1 -0.3202698623 -0.0156271327
SiH3 -0.3285303494 -0.0232836139 SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979 SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882 SiO -0.4311888674 -0.0836659882

32
Data_DFT/data_PBE_vtz
View File

@ -1,17 +1,6 @@
Be -0.0325306569 -0.0325306569 Be -0.0325306569 -0.0325306569
Cl -0.3388054959 -0.0275037956
C -0.0411684378 -0.0064934805
F -0.0753008898 -0.0355395040
H 0.0000000000 0.0000000000
Li -0.0238585092 -0.0238585092
Mg -0.2784696629 -0.2484175599
Na -0.2691503667 -0.2394291191
N -0.0468916519 -0.0102291243
O -0.0606110203 -0.0223520761
P -0.3015247321 -0.0074829792
Si -0.2855023506 -0.0045601889
S -0.3207860166 -0.0166550513
BeH -0.0331945924 -0.0331945924 BeH -0.0331945924 -0.0331945924
C -0.0411684378 -0.0064934805
C2H2 -0.0883732390 -0.0259435093 C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499 C2H4 -0.0894688457 -0.0275858499
C2H6 -0.0906831431 -0.0296264968 C2H6 -0.0906831431 -0.0296264968
@ -20,49 +9,60 @@ CH2_1A1 -0.0444852842 -0.0123189367
CH2_3B1 -0.0421091779 -0.0102436051 CH2_3B1 -0.0421091779 -0.0102436051
CH3 -0.0443770562 -0.0134047565 CH3 -0.0443770562 -0.0134047565
CH3Cl -0.3861816724 -0.0451000521 CH3Cl -0.3861816724 -0.0451000521
CH3SH -0.3695069357 -0.0366441645
CH4 -0.0459282042 -0.0155996637 CH4 -0.0459282042 -0.0155996637
CN -0.0966230050 -0.0287792593 CN -0.0966230050 -0.0287792593
CO -0.1095163979 -0.0393579515 CO -0.1095163979 -0.0393579515
CO2 -0.1746428416 -0.0690569677 CO2 -0.1746428416 -0.0690569677
CS -0.3683411313 -0.0319566099 CS -0.3683411313 -0.0319566099
Cl -0.3388054959 -0.0275037956
Cl2 -0.6813286632 -0.0601464762 Cl2 -0.6813286632 -0.0601464762
ClF -0.4182560263 -0.0681354064 ClF -0.4179615358 -0.0680536891
ClO -0.4044993952 -0.0562403873 ClO -0.4044993952 -0.0562403873
F -0.0753008898 -0.0355395040
F2 -0.1540322978 -0.0751839636 F2 -0.1540322978 -0.0751839636
H 0.0000000000 0.0000000000
H2CO -0.1100983348 -0.0420315324 H2CO -0.1100983348 -0.0420315324
H2O -0.0674334833 -0.0305928982 H2O -0.0674334833 -0.0305928982
H2O2 -0.1321928738 -0.0580857532 H2O2 -0.1321928738 -0.0580857532
H2S -0.3241387118 -0.0219066781 H2S -0.3241387118 -0.0219066781
H3COH -0.1118310819 -0.0444610579 H3COH -0.1118310819 -0.0444610579
CH3SH -0.3695069357 -0.0366441645
HCN -0.0977864159 -0.0316200817 HCN -0.0977864159 -0.0316200817
HCO -0.1091038503 -0.0399240074 HCO -0.1091038503 -0.0399240074
HCl -0.3407775618 -0.0302917498 HCl -0.3407775618 -0.0302917498
HF -0.0790432028 -0.0398935587 HF -0.0790432028 -0.0398935587
HOCl -0.4066943011 -0.0590760649 HOCl -0.4066943011 -0.0590760649
Li -0.0238585092 -0.0238585092
Li2 -0.0476676782 -0.0476676782 Li2 -0.0476676782 -0.0476676782
LiF -0.1040266425 -0.0648428704 LiF -0.1040266425 -0.0648428704
LiH -0.0251196239 -0.0251196239 LiH -0.0251196239 -0.0251196239
Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156 N2 -0.1065178723 -0.0369264156
N2H4 -0.1105120995 -0.0422192119 N2H4 -0.1105120995 -0.0422192119
NH -0.0505967515 -0.0150244755 NH -0.0505967515 -0.0150244755
NH2 -0.0536156340 -0.0189025185 NH2 -0.0536156340 -0.0189025185
NH3 -0.0558408576 -0.0219794921 NH3 -0.0558408576 -0.0219794921
NO -0.1168990468 -0.0446282721 NO -0.1168990468 -0.0446282721
Na -0.2691503667 -0.2394291191
Na2 -0.5365325185 -0.4767537691 Na2 -0.5365325185 -0.4767537691
NaCl -0.6114192833 -0.2712689181 NaCl -0.6114192833 -0.2712689181
O -0.0606110203 -0.0223520761
O2 -0.1265823150 -0.0518050854 O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043 OH -0.0644462185 -0.0269883043
P -0.3015247321 -0.0074829792
P2 -0.6131752059 -0.0277707943 P2 -0.6131752059 -0.0277707943
PH2 -0.3050601181 -0.0130259989 PH2 -0.3050601181 -0.0130259989
PH3 -0.3059083753 -0.0149938440 PH3 -0.3059083753 -0.0149938440
S -0.3207860166 -0.0166550513
S2 -0.6469358670 -0.0409170166 S2 -0.6469358670 -0.0409170166
SO -0.3871355659 -0.0467347673 SO -0.3871355659 -0.0467347673
SO2 -0.4552605964 -0.0793029681 SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889
Si2 -0.5740290921 -0.0140049717 Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598 Si2H6 -0.5757230504 -0.0215439598
SiH2_1A1 NaN NaN SiH2_1A1 -0.2844021324 -0.0070843332
SiH2_3B1 NaN NaN SiH2_3B1 -0.2829732592 -0.0059503541
SiH3 -0.2872501484 -0.0089573078 SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799 SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108 SiO -0.3542920898 -0.0366347108

BIN
Data_DFT/data_QP_GE_klopper.tar
View File

Binary file not shown.