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eginer 2019-04-09 15:00:26 +02:00
parent 71c7607f9c
commit eff2434182
12 changed files with 148 additions and 148 deletions
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36
Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
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@ -9,24 +9,24 @@ CH2_1A1 -39.0957974576
CH2_3B1 -39.1111682586 CH2_3B1 -39.1111682586
CH3 -39.7931657917 CH3 -39.7931657917
CH3Cl -499.848610192 CH3Cl -499.848610192
CH4 -40.7790265996 CH4 -40.4701938959
CN -92.5732725519 CN -92.6383412936
CO -113.20255983 CO -113.219990032
CO2 -188.313146072 CO2 -188.414953203
CS -435.871876483 CS -435.979479227
Cl -459.973687347 Cl -459.923990294
Cl2 -919.589046254 Cl2 -919.920802819
ClF -559.850895479 ClF -559.638071765
ClO -535.018180315 ClO -534.99896492
F -99.9523985392 F -99.6401033297
F2 -199.208615401 F2 -199.326292716
H -0.72951810962 H -0.49927840342
H2CO -114.21852437 H2CO -114.393359656
H2O -76.4160302069 H2O -76.3495228696
H2O2 -151.302038799 H2O2 -151.400630931
H2S -399.072012381 H2S -399.179266256
H3COH -115.734634996 H3COH -115.60443958
H3CSH -438.23892971 H3CSH -438.446712252
HCN -93.3427418007 HCN -93.3427418007
HCO -113.745130228 HCO -113.745130228
HCl -460.585661739 HCl -460.585661739

36
Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
View File

@ -9,24 +9,24 @@ CH2_1A1 -39.0558719121
CH2_3B1 -39.0709621898 CH2_3B1 -39.0709621898
CH3 -39.7534788833 CH3 -39.7534788833
CH3Cl -499.542510012 CH3Cl -499.542510012
CH4 -40.4768386106 CH4 -40.4308451649
CN -92.5339238209 CN -92.557074026
CO -113.121292562 CO -113.138175139
CO2 -188.231331178 CO2 -188.292464324
CS -435.749387604 CS -435.675786109
Cl -459.669994229 Cl -459.656784342
Cl2 -919.321840302 Cl2 -919.387152184
ClF -559.317244844 ClF -559.329624267
ClO -534.709732817 ClO -534.690547417
F -99.6439810361 F -99.5980833837
F2 -199.166595455 F2 -199.242631713
H -0.64585710622 H -0.49927840342
H2CO -114.21852437 H2CO -114.312315141
H2O -76.3349856921 H2O -76.3081569932
H2O2 -151.260672922 H2O2 -151.317714117
H2S -398.989095567 H2S -398.916836635
H3COH -115.472205375 H3COH -115.523652729
H3CSH -438.158142858 H3CSH -438.144524263
HCN -93.2619836772 HCN -93.2619836772
HCO -113.66367518 HCO -113.66367518
HCl -460.319359559 HCl -460.319359559

36
Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
View File

@ -9,24 +9,24 @@ CH2_1A1 -39.0944177183
CH2_3B1 -39.108620612 CH2_3B1 -39.108620612
CH3 -39.7918038519 CH3 -39.7918038519
CH3Cl -499.913354805 CH3Cl -499.913354805
CH4 -40.8365475069 CH4 -40.4694910055
CN -92.5725696615 CN -92.6404320878
CO -113.204650624 CO -113.227175937
CO2 -188.320331977 CO2 -188.430842403
CS -435.887765683 CS -436.037578842
Cl -460.031786962 Cl -459.987371058
Cl2 -919.652427018 Cl2 -920.051091782
ClF -559.981184442 ClF -559.715190122
ClO -535.095298672 ClO -535.069824591
F -100.02325821 F -99.6498610963
F2 -199.218373167 F2 -199.349431584
H -0.75265697722 H -0.49927840342
H2CO -114.21852437 H2CO -114.400628017
H2O -76.423298568 H2O -76.3563792912
H2O2 -151.30889522 H2O2 -151.413991663
H2S -399.085373113 H2S -399.236836958
H3COH -115.792205698 H3COH -115.611243783
H3CSH -438.245733913 H3CSH -438.504233159
HCN -93.3461993573 HCN -93.3461993573
HCO -113.751684801 HCO -113.751684801
HCl -460.650456332 HCl -460.650456332

36
Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
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@ -9,24 +9,24 @@ CH2_1A1 -39.0555383975
CH2_3B1 -39.0693215077 CH2_3B1 -39.0693215077
CH3 -39.7530189089 CH3 -39.7530189089
CH3Cl -499.542753959 CH3Cl -499.542753959
CH4 -40.4753135605 CH4 -40.4309814179
CN -92.5340600739 CN -92.560705507
CO -113.124924043 CO -113.146526768
CO2 -188.239682808 CO2 -188.309366896
CS -435.766290176 CS -435.675026159
Cl -459.669234279 Cl -459.654858019
Cl2 -919.319913979 Cl2 -919.386624511
ClF -559.316717171 ClF -559.341500365
ClO -534.721608915 ClO -534.695961415
F -99.6493950335 F -99.6078818509
F2 -199.176393922 F2 -199.265939333
H -0.66916472652 H -0.49927840342
H2CO -114.21852437 H2CO -114.320577914
H2O -76.3432484655 H2O -76.3151433077
H2O2 -151.267659237 H2O2 -151.33130931
H2S -399.00269076 H2S -398.914357262
H3COH -115.469726002 H3COH -115.531515605
H3CSH -438.166005735 H3CSH -438.142999213
HCN -93.2666626058 HCN -93.2666626058
HCO -113.671366935 HCO -113.671366935
HCl -460.318663774 HCl -460.318663774

2
Big_data/Mixed_core/vdz/data_LDA_vdz
View File

@ -9,7 +9,6 @@ CH2_1A1 -0.0733685936 -0.0334430481
CH2_3B1 -0.0696814826 -0.0294754138 CH2_3B1 -0.0696814826 -0.0294754138
CH3 -0.0772184257 -0.0375315173 CH3 -0.0772184257 -0.0375315173
CH3Cl -0.4085558624 -0.1024556819 CH3Cl -0.4085558624 -0.1024556819
CH3SH -0.3917610816 -0.0895730926
CH4 -0.0829283779 -0.0435796469 CH4 -0.0829283779 -0.0435796469
CN -0.1479971196 -0.0667298520 CN -0.1479971196 -0.0667298520
CO -0.1654273215 -0.0836124285 CO -0.1654273215 -0.0836124285
@ -27,6 +26,7 @@ H2O -0.1083279486 -0.0669620722
H2O2 -0.2069200812 -0.1240032674 H2O2 -0.2069200812 -0.1240032674
H2S -0.3141739560 -0.0517443352 H2S -0.3141739560 -0.0517443352
H3COH -0.1839785398 -0.1031916885 H3COH -0.1839785398 -0.1031916885
H3CSH -0.3917610816 -0.0895730926
HCN -0.1545741837 -0.0738160602 HCN -0.1545741837 -0.0738160602
HCO -0.1691790677 -0.0877240197 HCO -0.1691790677 -0.0877240197
HCl -0.3310497494 -0.0647475685 HCl -0.3310497494 -0.0647475685

2
Big_data/Mixed_core/vdz/data_PBE_vdz
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@ -9,7 +9,6 @@ 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
@ -27,6 +26,7 @@ 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
H3CSH -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

36
Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
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@ -9,24 +9,24 @@ CH2_1A1 -39.104198016
CH2_3B1 -39.1185646876 CH2_3B1 -39.1185646876
CH3 -39.8040405376 CH3 -39.8040405376
CH3Cl -499.88292614 CH3Cl -499.88292614
CH4 -40.7443658217 CH4 -40.4828206856
CN -92.6121233156 CN -92.6584096714
CO -113.246556541 CO -113.256690548
CO2 -188.428333728 CO2 -188.48721834
CS -435.85273767 CS -435.996921225
Cl -459.975987225 Cl -459.943357339
Cl2 -919.698222439 Cl2 -919.972652236
ClF -559.925850766 ClF -559.721291006
ClO -535.075800636 ClO -535.065717608
F -99.9516938185 F -99.6873934684
F2 -199.362747187 F2 -199.432162449
H -0.636312010102 H -0.499809811302
H2CO -114.33367415 H2CO -114.435972479
H2O -76.4344997688 H2O -76.3940812551
H2O2 -151.420388485 H2O2 -151.479460079
H2S -399.056332689 H2S -399.197911401
H3COH -115.813238421 H3COH -115.655313879
H3CSH -438.273515859 H3CSH -438.475197052
HCN -93.3670800323 HCN -93.3670800323
HCO -113.785239158 HCO -113.785239158
HCl -460.610476174 HCl -460.610476174

36
Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
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@ -9,24 +9,24 @@ CH2_1A1 -39.0751920602
CH2_3B1 -39.0898235194 CH2_3B1 -39.0898235194
CH3 -39.7761509683 CH3 -39.7761509683
CH3Cl -499.615194937 CH3Cl -499.615194937
CH4 -40.4791497926 CH4 -40.4555721629
CN -92.5848747929 CN -92.5984291569
CO -113.186576027 CO -113.19605254
CO2 -188.36769572 CO2 -188.397776804
CS -435.763296134 CS -435.72808035
Cl -459.70714635 Cl -459.702093487
Cl2 -919.456958587 Cl2 -919.491717035
ClF -559.444915565 ClF -559.449339944
ClO -534.803849574 ClO -534.793705129
F -99.6796813404 F -99.6553479281
F2 -199.330701647 F2 -199.368893925
H -0.573043486202 H -0.499809811302
H2CO -114.33367415 H2CO -114.377456206
H2O -76.3759834957 H2O -76.3635997532
H2O2 -151.389906983 H2O2 -151.417907913
H2S -398.994780523 H2S -398.960173849
H3COH -115.575500869 H3COH -115.597455233
H3CSH -438.215657213 H3CSH -438.209981023
HCN -93.3089477974 HCN -93.3089477974
HCO -113.725596775 HCO -113.725596775
HCl -460.370155089 HCl -460.370155089

36
Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
View File

@ -9,24 +9,24 @@ CH2_1A1 -39.1057598412
CH2_3B1 -39.1198997069 CH2_3B1 -39.1198997069
CH3 -39.8053175202 CH3 -39.8053175202
CH3Cl -499.952085882 CH3Cl -499.952085882
CH4 -40.8075859857 CH4 -40.4840072542
CN -92.6133098842 CN -92.664004685
CO -113.252151555 CO -113.265044948
CO2 -188.436688128 CO2 -188.501814572
CS -435.867333902 CS -436.061032191
Cl -460.040098191 Cl -460.010562556
Cl2 -919.765427656 Cl2 -920.107950823
ClF -560.061149353 ClF -559.797782226
ClO -535.152291856 ClO -535.138829715
F -100.024805926 F -99.6956074208
F2 -199.37096114 F2 -199.449692548
H -0.653842109102 H -0.499809811302
H2CO -114.33367415 H2CO -114.443772485
H2O -76.4422997748 H2O -76.3996349233
H2O2 -151.425942153 H2O2 -151.490701544
H2S -399.067574154 H2S -399.259519992
H3COH -115.874847012 H3COH -115.662539382
H3CSH -438.280741362 H3CSH -438.538417216
HCN -93.3728548349 HCN -93.3728548349
HCO -113.79314435 HCO -113.79314435
HCl -460.677969452 HCl -460.677969452

36
Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
View File

@ -9,24 +9,24 @@ CH2_1A1 -39.0735934937
CH2_3B1 -39.0880341341 CH2_3B1 -39.0880341341
CH3 -39.7743452205 CH3 -39.7743452205
CH3Cl -499.611004262 CH3Cl -499.611004262
CH4 -40.4747232145 CH4 -40.4536787137
CN -92.5829813437 CN -92.5961609393
CO -113.184307809 CO -113.194886501
CO2 -188.366529681 CO2 -188.396228698
CS -435.761748028 CS -435.72464767
Cl -459.70371367 Cl -459.699260856
Cl2 -919.454125956 Cl2 -919.486768636
ClF -559.439967166 ClF -559.447874379
ClO -534.802384009 ClO -534.790570707
F -99.6765469183 F -99.655846035
F2 -199.331199754 F2 -199.370844214
H -0.574993774902 H -0.499809811302
H2CO -114.33367415 H2CO -114.375705682
H2O -76.3742329724 H2O -76.3627943382
H2O2 -151.389101568 H2O2 -151.416594423
H2S -398.993467033 H2S -398.957287958
H3COH -115.572614978 H3COH -115.595169358
H3CSH -438.213371338 H3CSH -438.205554444
HCN -93.3066885007 HCN -93.3066885007
HCO -113.723964507 HCO -113.723964507
HCl -460.36748364 HCl -460.36748364

2
Big_data/Mixed_core/vtz/data_LDA_vtz
View File

@ -9,7 +9,6 @@ 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
@ -27,6 +26,7 @@ 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
H3CSH -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

2
Big_data/Mixed_core/vtz/data_PBE_vtz
View File

@ -9,7 +9,6 @@ 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
@ -27,6 +26,7 @@ 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
H3CSH -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