loos/srDFT_G2
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updated data qz

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eginer 2019-04-09 15:03:05 +02:00
parent eff2434182
commit 0d74f5f09d
2 changed files with 2 additions and 2 deletions
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2
Big_data/Mixed_core/vqz/data_LDA_vqz
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@ -9,7 +9,6 @@ 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
@ -27,6 +26,7 @@ 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
H3CSH -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

2
Big_data/Mixed_core/vqz/data_PBE_vqz
View File

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