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sorted data_HF

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This commit is contained in:
Emmanuel Giner 2019-03-27 11:09:04 +01:00
parent b6c7fc0e52
commit 060f56007a
8 changed files with 68 additions and 68 deletions
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2
Data_DFT/data_HF_vdz
View File

@ -7,6 +7,7 @@ CH2_1A1 -38.88078815371200
CH2_3B1 -38.92143147431442 CH2_3B1 -38.92143147431442
CH3 -39.55963426168379 CH3 -39.55963426168379
CH3Cl -499.1177963325864 CH3Cl -499.1177963325864
CH3SH -437.7255345912816
CH4 -40.19870886803566 CH4 -40.19870886803566
CN -92.19643276876862 CN -92.19643276876862
CO -112.7490226770811 CO -112.7490226770811
@ -21,7 +22,6 @@ H2O -76.02652628003464
H2O2 -150.7842105444468 H2O2 -150.7842105444468
H2S -398.6945595492011 H2S -398.6945595492011
H3COH -115.0491170646377 H3COH -115.0491170646377
CH3SH -437.7255345912816
HCN -92.88339434576352 HCN -92.88339434576352
HCO -113.2535258863265 HCO -113.2535258863265
HCl -460.0894235831447 HCl -460.0894235831447

2
Data_DFT/data_HF_vqz
View File

@ -7,6 +7,7 @@ CH2_1A1 -38.89448293559193
CH2_3B1 -38.93448751584025 CH2_3B1 -38.93448751584025
CH3 -39.57558681782810 CH3 -39.57558681782810
CH3Cl -499.1543280993102 CH3Cl -499.1543280993102
CH3SH -437.7636027344979
CH4 -40.21601918888557 CH4 -40.21601918888557
CN -92.22419264435091 CN -92.22419264435091
CO -112.7884861931737 CO -112.7884861931737
@ -21,7 +22,6 @@ H2O -76.06438613129674
H2O2 -150.8483909003512 H2O2 -150.8483909003512
H2S -398.7177323757796 H2S -398.7177323757796
H3COH -115.0983986400604 H3COH -115.0983986400604
CH3SH -437.7636027344979
HCN -92.91456547575764 HCN -92.91456547575764
HCO -113.2955410939483 HCO -113.2955410939483
HCl -460.1110660575816 HCl -460.1110660575816

2
Data_DFT/data_HF_vtz
View File

@ -7,6 +7,7 @@ CH2_1A1 -38.89174430413944
CH2_3B1 -38.93203982527262 CH2_3B1 -38.93203982527262
CH3 -39.57284524401498 CH3 -39.57284524401498
CH3Cl -499.1475385042579 CH3Cl -499.1475385042579
CH3SH -437.7562436496634
CH4 -40.21321494661727 CH4 -40.21321494661727
CN -92.21791957830477 CN -92.21791957830477
CO -112.7800150875000 CO -112.7800150875000
@ -21,7 +22,6 @@ H2O -76.05674561035146
H2O2 -150.8360942994446 H2O2 -150.8360942994446
H2S -398.7127820525490 H2S -398.7127820525490
H3COH -115.0889211523879 H3COH -115.0889211523879
CH3SH -437.7562436496634
HCN -92.90824524729561 HCN -92.90824524729561
HCO -113.2867026835059 HCO -113.2867026835059
HCl -460.1066813309198 HCl -460.1066813309198

26
Data_DFT/data_LDA_vqz
View File

@ -1,17 +1,6 @@
Be -0.0226034950 -0.0226034950 Be -0.0226034950 -0.0226034950
Cl -0.2341230707 -0.0173300362
C -0.0256079522 -0.0038538522
F -0.0395812282 -0.0191105456
H -0.0000000000 -0.0000000000
Li -0.0231626228 -0.0231626228
Mg -0.2264253254 -0.1856126473
Na -0.2331713838 -0.1919151748
N -0.0273911306 -0.0064716850
O -0.0334892673 -0.0125171033
P -0.2234275884 -0.0051410935
Si -0.2242036412 -0.0030920144
S -0.2284186759 -0.0108513269
BeH -0.0224900019 -0.0224900019 BeH -0.0224900019 -0.0224900019
C -0.0256079522 -0.0038538522
C2H2 -0.0553072746 -0.0137639356 C2H2 -0.0553072746 -0.0137639356
C2H4 -0.0554250525 -0.0143617096 C2H4 -0.0554250525 -0.0143617096
C2H6 -0.0556973191 -0.0152403286 C2H6 -0.0556973191 -0.0152403286
@ -20,45 +9,56 @@ CH2_1A1 -0.0273506173 -0.0064476154
CH2_3B1 -0.0263060521 -0.0054322983 CH2_3B1 -0.0263060521 -0.0054322983
CH3 -0.0273519911 -0.0068686778 CH3 -0.0273519911 -0.0068686778
CH3Cl -0.2626543069 -0.0262658191 CH3Cl -0.2626543069 -0.0262658191
CH3SH -0.2572885998 -0.0208586533
CH4 -0.0279868497 -0.0078736192 CH4 -0.0279868497 -0.0078736192
CN -0.0576936373 -0.0157170722 CN -0.0576936373 -0.0157170722
CO -0.0630029244 -0.0212213553 CO -0.0630029244 -0.0212213553
CO2 -0.0991628514 -0.0372876322 CO2 -0.0991628514 -0.0372876322
CS -0.2571902172 -0.0190279402 CS -0.2571902172 -0.0190279402
Cl -0.2341230707 -0.0173300362
Cl2 -0.4698487637 -0.0371925352 Cl2 -0.4698487637 -0.0371925352
ClF -0.2754060390 -0.0388641555 ClF -0.2754060390 -0.0388641555
ClO -0.2698072993 -0.0328873819 ClO -0.2698072993 -0.0328873819
F -0.0395812282 -0.0191105456
F2 -0.0808598710 -0.0401906263 F2 -0.0808598710 -0.0401906263
H -0.0000000000 -0.0000000000
H2CO -0.0635697811 -0.0224471922 H2CO -0.0635697811 -0.0224471922
H2O -0.0364858227 -0.0160675916 H2O -0.0364858227 -0.0160675916
H2O2 -0.0721186696 -0.0310657487 H2O2 -0.0721186696 -0.0310657487
H2S -0.2293728691 -0.0131299463 H2S -0.2293728691 -0.0131299463
H3COH -0.0641087935 -0.0234083920 H3COH -0.0641087935 -0.0234083920
CH3SH -0.2572885998 -0.0208586533
HCN -0.0585180297 -0.0169727834 HCN -0.0585180297 -0.0169727834
HCO -0.0629753162 -0.0214884420 HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797 HCl -0.2345852938 -0.0184651797
HF -0.0412558934 -0.0210037388 HF -0.0412558934 -0.0210037388
HOCl -0.2708148344 -0.0340889779 HOCl -0.2708148344 -0.0340889779
Li -0.0231626228 -0.0231626228
Li2 -0.0446972824 -0.0446972824 Li2 -0.0446972824 -0.0446972824
LiF -0.0649189145 -0.0445551110 LiF -0.0649189145 -0.0445551110
LiH -0.0231480990 -0.0231480990 LiH -0.0231480990 -0.0231480990
Mg -0.2264253254 -0.1856126473
N -0.0273911306 -0.0064716850
N2 -0.0614470691 -0.0199485317 N2 -0.0614470691 -0.0199485317
N2H4 -0.0627860072 -0.0222160809 N2H4 -0.0627860072 -0.0222160809
NH -0.0291669212 -0.0083403624 NH -0.0291669212 -0.0083403624
NH2 -0.0305366938 -0.0100231554 NH2 -0.0305366938 -0.0100231554
NH3 -0.0315479437 -0.0113845095 NH3 -0.0315479437 -0.0113845095
NO -0.0657633345 -0.0242928741 NO -0.0657633345 -0.0242928741
Na -0.2331713838 -0.1919151748
Na2 -0.4598447837 -0.3779595981 Na2 -0.4598447837 -0.3779595981
NaCl -0.4675955584 -0.2101734902 NaCl -0.4675955584 -0.2101734902
O -0.0334892673 -0.0125171033
O2 -0.0698591368 -0.0283863947 O2 -0.0698591368 -0.0283863947
OH -0.0352276617 -0.0145259529 OH -0.0352276617 -0.0145259529
P -0.2234275884 -0.0051410935
P2 -0.4518257024 -0.0170555308 P2 -0.4518257024 -0.0170555308
PH2 -0.2246236901 -0.0077971807 PH2 -0.2246236901 -0.0077971807
PH3 -0.2248048501 -0.0086965341 PH3 -0.2248048501 -0.0086965341
S -0.2284186759 -0.0108513269
S2 -0.4590981218 -0.0254211398 S2 -0.4590981218 -0.0254211398
SO -0.2645103409 -0.0271060187 SO -0.2645103409 -0.0271060187
SO2 -0.3014393007 -0.0445448605 SO2 -0.3014393007 -0.0445448605
Si -0.2242036412 -0.0030920144
Si2 -0.4497544981 -0.0088170087 Si2 -0.4497544981 -0.0088170087
Si2H6 -0.4463545366 -0.0121795688 Si2H6 -0.4463545366 -0.0121795688
SiH2_1A1 NaN NaN SiH2_1A1 NaN NaN

26
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
@ -20,45 +9,56 @@ 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 -0.3416937299 -0.0696976163
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 NaN NaN

26
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
@ -20,45 +9,56 @@ 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 NaN NaN

26
Data_DFT/data_PBE_vqz
View File

@ -1,17 +1,6 @@
Be -0.0235576391 -0.0235576391 Be -0.0235576391 -0.0235576391
Cl -0.3049264563 -0.0151517552
C -0.0282419648 -0.0030630717
F -0.0466591205 -0.0180274063
H 0.0000000000 0.0000000000
Li -0.0229061346 -0.0229061346
Mg -0.2693724773 -0.2385173258
Na -0.2679628225 -0.2384841339
N -0.0311725114 -0.0051870823
O -0.0385850054 -0.0111393989
P -0.2832432046 -0.0038792450
Si -0.2782040705 -0.0023024058
S -0.2933872745 -0.0089693058
BeH -0.0233187352 -0.0233187352 BeH -0.0233187352 -0.0233187352
C -0.0282419648 -0.0030630717
C2H2 -0.0606200468 -0.0119755448 C2H2 -0.0606200468 -0.0119755448
C2H4 -0.0608819722 -0.0125176545 C2H4 -0.0608819722 -0.0125176545
C2H6 -0.0610255755 -0.0132726149 C2H6 -0.0610255755 -0.0132726149
@ -20,45 +9,56 @@ CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961 CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867 CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974 CH3Cl -0.3362109603 -0.0231027974
CH3SH -0.3251738923 -0.0179824470
CH4 -0.0306484411 -0.0068537405 CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861 CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444 CO -0.0710644045 -0.0192981444
CO2 -0.1124125764 -0.0340507125 CO2 -0.1124125764 -0.0340507125
CS -0.3251387959 -0.0164359194 CS -0.3251387959 -0.0164359194
Cl -0.3049264563 -0.0151517552
Cl2 -0.6115265305 -0.0328159656 Cl2 -0.6115265305 -0.0328159656
ClF -0.3534094480 -0.0356824329 ClF -0.3534094480 -0.0356824329
ClO -0.3459213824 -0.0294651929 ClO -0.3459213824 -0.0294651929
F -0.0466591205 -0.0180274063
F2 -0.0951614651 -0.0382108562 F2 -0.0951614651 -0.0382108562
H 0.0000000000 0.0000000000
H2CO -0.0715539636 -0.0203281428 H2CO -0.0715539636 -0.0203281428
H2O -0.0416065327 -0.0146987077 H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627 H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882 H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318 H3COH -0.0719417428 -0.0211220318
CH3SH -0.3251738923 -0.0179824470
HCN -0.0650928015 -0.0150039298 HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586 HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971 HCl -0.3055208427 -0.0162991971
HF -0.0483010693 -0.0199054622 HF -0.0483010693 -0.0199054622
HOCl -0.3468566375 -0.0306055931 HOCl -0.3468566375 -0.0306055931
Li -0.0229061346 -0.0229061346
Li2 -0.0443718286 -0.0443718286 Li2 -0.0443718286 -0.0443718286
LiF -0.0715679455 -0.0430849575 LiF -0.0715679455 -0.0430849575
LiH -0.0229240227 -0.0229240227 LiH -0.0229240227 -0.0229240227
Mg -0.2693724773 -0.2385173258
N -0.0311725114 -0.0051870823
N2 -0.0693628260 -0.0178728247 N2 -0.0693628260 -0.0178728247
N2H4 -0.0703632498 -0.0197206599 N2H4 -0.0703632498 -0.0197206599
NH -0.0329463658 -0.0071182518 NH -0.0329463658 -0.0071182518
NH2 -0.0343203618 -0.0087792264 NH2 -0.0343203618 -0.0087792264
NH3 -0.0353325375 -0.0100889634 NH3 -0.0353325375 -0.0100889634
NO -0.0749021499 -0.0220074231 NO -0.0749021499 -0.0220074231
Na -0.2679628225 -0.2384841339
Na2 -0.5305653690 -0.4701905209 Na2 -0.5305653690 -0.4701905209
NaCl -0.5733153392 -0.2542499358 NaCl -0.5733153392 -0.2542499358
O -0.0385850054 -0.0111393989
O2 -0.0801288314 -0.0258081091 O2 -0.0801288314 -0.0258081091
OH -0.0403410267 -0.0131757347 OH -0.0403410267 -0.0131757347
P -0.2832432046 -0.0038792450
P2 -0.5715948895 -0.0142105257 P2 -0.5715948895 -0.0142105257
PH2 -0.2847421392 -0.0064345085 PH2 -0.2847421392 -0.0064345085
PH3 -0.2850974801 -0.0072918966 PH3 -0.2850974801 -0.0072918966
S -0.2933872745 -0.0089693058
S2 -0.5892125042 -0.0216204348 S2 -0.5892125042 -0.0216204348
SO -0.3347796338 -0.0239853905 SO -0.3347796338 -0.0239853905
SO2 -0.3771947300 -0.0403339942 SO2 -0.3771947300 -0.0403339942
Si -0.2782040705 -0.0023024058
Si2 -0.5579772157 -0.0070053890 Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098 Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 NaN NaN SiH2_1A1 NaN NaN

26
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
@ -20,45 +9,56 @@ 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 -0.4182560263 -0.0681354064
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 NaN NaN