From 060f56007a7f7d305a98e117b932d4a6a67bcccd Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 27 Mar 2019 11:09:04 +0100 Subject: [PATCH] sorted data_HF --- Data_DFT/data_HF_vdz | 2 +- Data_DFT/data_HF_vqz | 2 +- Data_DFT/data_HF_vtz | 2 +- Data_DFT/data_LDA_vqz | 26 +++++++++++++------------- Data_DFT/data_LDA_vtz | 26 +++++++++++++------------- Data_DFT/data_PBE_vdz | 26 +++++++++++++------------- Data_DFT/data_PBE_vqz | 26 +++++++++++++------------- Data_DFT/data_PBE_vtz | 26 +++++++++++++------------- 8 files changed, 68 insertions(+), 68 deletions(-) diff --git a/Data_DFT/data_HF_vdz b/Data_DFT/data_HF_vdz index a091217..dfedfe7 100644 --- a/Data_DFT/data_HF_vdz +++ b/Data_DFT/data_HF_vdz @@ -7,6 +7,7 @@ CH2_1A1 -38.88078815371200 CH2_3B1 -38.92143147431442 CH3 -39.55963426168379 CH3Cl -499.1177963325864 +CH3SH -437.7255345912816 CH4 -40.19870886803566 CN -92.19643276876862 CO -112.7490226770811 @@ -21,7 +22,6 @@ H2O -76.02652628003464 H2O2 -150.7842105444468 H2S -398.6945595492011 H3COH -115.0491170646377 -CH3SH -437.7255345912816 HCN -92.88339434576352 HCO -113.2535258863265 HCl -460.0894235831447 diff --git a/Data_DFT/data_HF_vqz b/Data_DFT/data_HF_vqz index 8d347ed..814c27f 100644 --- a/Data_DFT/data_HF_vqz +++ b/Data_DFT/data_HF_vqz @@ -7,6 +7,7 @@ CH2_1A1 -38.89448293559193 CH2_3B1 -38.93448751584025 CH3 -39.57558681782810 CH3Cl -499.1543280993102 +CH3SH -437.7636027344979 CH4 -40.21601918888557 CN -92.22419264435091 CO -112.7884861931737 @@ -21,7 +22,6 @@ H2O -76.06438613129674 H2O2 -150.8483909003512 H2S -398.7177323757796 H3COH -115.0983986400604 -CH3SH -437.7636027344979 HCN -92.91456547575764 HCO -113.2955410939483 HCl -460.1110660575816 diff --git a/Data_DFT/data_HF_vtz b/Data_DFT/data_HF_vtz index 37ae6fb..88668c5 100644 --- a/Data_DFT/data_HF_vtz +++ b/Data_DFT/data_HF_vtz @@ -7,6 +7,7 @@ CH2_1A1 -38.89174430413944 CH2_3B1 -38.93203982527262 CH3 -39.57284524401498 CH3Cl -499.1475385042579 +CH3SH -437.7562436496634 CH4 -40.21321494661727 CN -92.21791957830477 CO -112.7800150875000 @@ -21,7 +22,6 @@ H2O -76.05674561035146 H2O2 -150.8360942994446 H2S -398.7127820525490 H3COH -115.0889211523879 -CH3SH -437.7562436496634 HCN -92.90824524729561 HCO -113.2867026835059 HCl -460.1066813309198 diff --git a/Data_DFT/data_LDA_vqz b/Data_DFT/data_LDA_vqz index 00dab91..40ce148 100644 --- a/Data_DFT/data_LDA_vqz +++ b/Data_DFT/data_LDA_vqz @@ -1,17 +1,6 @@ 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 +C -0.0256079522 -0.0038538522 C2H2 -0.0553072746 -0.0137639356 C2H4 -0.0554250525 -0.0143617096 C2H6 -0.0556973191 -0.0152403286 @@ -20,45 +9,56 @@ CH2_1A1 -0.0273506173 -0.0064476154 CH2_3B1 -0.0263060521 -0.0054322983 CH3 -0.0273519911 -0.0068686778 CH3Cl -0.2626543069 -0.0262658191 +CH3SH -0.2572885998 -0.0208586533 CH4 -0.0279868497 -0.0078736192 CN -0.0576936373 -0.0157170722 CO -0.0630029244 -0.0212213553 CO2 -0.0991628514 -0.0372876322 CS -0.2571902172 -0.0190279402 +Cl -0.2341230707 -0.0173300362 Cl2 -0.4698487637 -0.0371925352 ClF -0.2754060390 -0.0388641555 ClO -0.2698072993 -0.0328873819 +F -0.0395812282 -0.0191105456 F2 -0.0808598710 -0.0401906263 +H -0.0000000000 -0.0000000000 H2CO -0.0635697811 -0.0224471922 H2O -0.0364858227 -0.0160675916 H2O2 -0.0721186696 -0.0310657487 H2S -0.2293728691 -0.0131299463 H3COH -0.0641087935 -0.0234083920 -CH3SH -0.2572885998 -0.0208586533 HCN -0.0585180297 -0.0169727834 HCO -0.0629753162 -0.0214884420 HCl -0.2345852938 -0.0184651797 HF -0.0412558934 -0.0210037388 HOCl -0.2708148344 -0.0340889779 +Li -0.0231626228 -0.0231626228 Li2 -0.0446972824 -0.0446972824 LiF -0.0649189145 -0.0445551110 LiH -0.0231480990 -0.0231480990 +Mg -0.2264253254 -0.1856126473 +N -0.0273911306 -0.0064716850 N2 -0.0614470691 -0.0199485317 N2H4 -0.0627860072 -0.0222160809 NH -0.0291669212 -0.0083403624 NH2 -0.0305366938 -0.0100231554 NH3 -0.0315479437 -0.0113845095 NO -0.0657633345 -0.0242928741 +Na -0.2331713838 -0.1919151748 Na2 -0.4598447837 -0.3779595981 NaCl -0.4675955584 -0.2101734902 +O -0.0334892673 -0.0125171033 O2 -0.0698591368 -0.0283863947 OH -0.0352276617 -0.0145259529 +P -0.2234275884 -0.0051410935 P2 -0.4518257024 -0.0170555308 PH2 -0.2246236901 -0.0077971807 PH3 -0.2248048501 -0.0086965341 +S -0.2284186759 -0.0108513269 S2 -0.4590981218 -0.0254211398 SO -0.2645103409 -0.0271060187 SO2 -0.3014393007 -0.0445448605 +Si -0.2242036412 -0.0030920144 Si2 -0.4497544981 -0.0088170087 Si2H6 -0.4463545366 -0.0121795688 SiH2_1A1 NaN NaN diff --git a/Data_DFT/data_LDA_vtz b/Data_DFT/data_LDA_vtz index 222dd84..794f194 100644 --- a/Data_DFT/data_LDA_vtz +++ b/Data_DFT/data_LDA_vtz @@ -1,17 +1,6 @@ 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 +C -0.0401180931 -0.0082170012 C2H2 -0.0846907991 -0.0285670680 C2H4 -0.0861738057 -0.0305819505 C2H6 -0.0878086275 -0.0330794992 @@ -20,45 +9,56 @@ CH2_1A1 -0.0429234590 -0.0139175032 CH2_3B1 -0.0407741586 -0.0120329904 CH3 -0.0431000736 -0.0152105043 CH3Cl -0.3170219303 -0.0492907271 +CH3SH -0.3062867717 -0.0410707426 CH4 -0.0447416356 -0.0174931129 CN -0.0910279914 -0.0310474769 CO -0.1011619981 -0.0405239904 CO2 -0.1600466096 -0.0706050744 CS -0.3042301655 -0.0353892900 +Cl -0.2716002787 -0.0303364272 Cl2 -0.5460300760 -0.0650948749 ClF -0.3416937299 -0.0696976163 ClO -0.3313872875 -0.0593748094 +F -0.0670869374 -0.0350413971 F2 -0.1365021988 -0.0732336749 +H -0.0000000000 -0.0000000000 H2CO -0.1022983288 -0.0437820557 H2O -0.0618798151 -0.0313983132 H2O2 -0.1209514091 -0.0593992429 H2S -0.2625301206 -0.0247925688 H3COH -0.1046055790 -0.0467469333 -CH3SH -0.3062867717 -0.0410707426 HCN -0.0920116133 -0.0338793784 HCO -0.1011986577 -0.0415562746 HCl -0.2732842838 -0.0329631992 HF -0.0702758722 -0.0390515788 HOCl -0.3334355943 -0.0622013870 +Li -0.0252407586 -0.0252407586 Li2 -0.0505527036 -0.0505527036 LiF -0.0971317138 -0.0658197256 LiH -0.0267228684 -0.0267228684 +Mg -0.2379278391 -0.1964955151 +N -0.0449296695 -0.0125744500 N2 -0.0988053590 -0.0387037497 N2H4 -0.1038666453 -0.0452949086 NH -0.0480086507 -0.0170390457 NH2 -0.0506701293 -0.0207134036 NH3 -0.0527275152 -0.0237231901 NO -0.1075265106 -0.0462008929 +Na -0.2349287586 -0.1935836879 Na2 -0.4677274364 -0.3850801760 NaCl -0.5102265837 -0.2285891276 +O -0.0561024762 -0.0238187957 O2 -0.1157786835 -0.0534033907 OH -0.0592857464 -0.0280217832 +P -0.2454871270 -0.0100369599 P2 -0.4998236961 -0.0319527336 PH2 -0.2487133414 -0.0156071588 PH3 -0.2494577700 -0.0176393280 +S -0.2596834599 -0.0197274715 S2 -0.5235551985 -0.0460842388 SO -0.3199384469 -0.0499824101 SO2 -0.3811127705 -0.0820619255 +Si -0.2347189528 -0.0062704310 Si2 -0.4721940381 -0.0172961327 Si2H6 -0.4737710886 -0.0257169440 SiH2_1A1 NaN NaN diff --git a/Data_DFT/data_PBE_vdz b/Data_DFT/data_PBE_vdz index 5313708..f4a091e 100644 --- a/Data_DFT/data_PBE_vdz +++ b/Data_DFT/data_PBE_vdz @@ -1,17 +1,6 @@ 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 +C -0.0555290731 -0.0154408226 C2H2 -0.1449749881 -0.0671603762 C2H4 -0.1513278397 -0.0737412090 C2H6 -0.1584151508 -0.0811723311 @@ -20,45 +9,56 @@ CH2_1A1 -0.0719888543 -0.0331095335 CH2_3B1 -0.0671338360 -0.0278347317 CH3 -0.0758564859 -0.0370715429 CH3Cl -0.4733004748 -0.1026996287 +CH3SH -0.4492819889 -0.0880480425 CH4 -0.0822254875 -0.0437158999 CN -0.1500879138 -0.0703613330 CO -0.1726132269 -0.0919640581 CO2 -0.2831236534 -0.1616481462 CS -0.4329368116 -0.0703841291 +Cl -0.3885209083 -0.0560078694 Cl2 -0.7871856722 -0.1227184008 ClF -0.5211913520 -0.1475015946 ClO -0.4957172706 -0.1218540945 +F -0.1223201573 -0.0803409119 F2 -0.2533785738 -0.1698863231 +H 0.0000000000 0.0000000000 H2CO -0.1821036470 -0.1020535445 H2O -0.1151843702 -0.0739483867 H2O2 -0.2202808130 -0.1375984600 H2S -0.3717446584 -0.0492649617 H3COH -0.1907827429 -0.1110545651 -CH3SH -0.4492819889 -0.0880480425 HCN -0.1580317403 -0.0784949888 HCO -0.1757336411 -0.0954157746 HCl -0.3958443424 -0.0640517843 HF -0.1336185503 -0.0921053995 HOCl -0.5036558536 -0.1302953182 +Li -0.0330698781 -0.0330698781 Li2 -0.0673607104 -0.0673607104 LiF -0.1679773531 -0.1266139230 LiH -0.0373274808 -0.0373274808 +Mg -0.2896236416 -0.2609346054 +N -0.0668413610 -0.0241885640 N2 -0.1710255251 -0.0897902826 N2H4 -0.1885832595 -0.1081508455 NH -0.0791062491 -0.0377205891 NH2 -0.0893357924 -0.0487478190 NH3 -0.0977273295 -0.0575625902 NO -0.1874295428 -0.1053610308 +Na -0.2785333650 -0.2497469380 Na2 -0.5577420799 -0.5000361560 NaCl -0.6776475844 -0.3171056901 +O -0.0939427871 -0.0513523073 O2 -0.2036915694 -0.1205526547 OH -0.1056053338 -0.0639339670 +P -0.3312195545 -0.0157751787 P2 -0.6883597046 -0.0595575128 PH2 -0.3449442313 -0.0310183698 PH3 -0.3499867422 -0.0366850358 +S -0.3584611026 -0.0345136617 S2 -0.7311532954 -0.0845961237 SO -0.4682625281 -0.1038642151 SO2 -0.5831776854 -0.1790800416 +Si -0.3163287916 -0.0097428029 Si2 -0.6427586203 -0.0306099293 Si2H6 -0.6640790687 -0.0543639312 SiH2_1A1 NaN NaN diff --git a/Data_DFT/data_PBE_vqz b/Data_DFT/data_PBE_vqz index d82b85c..ba42a09 100644 --- a/Data_DFT/data_PBE_vqz +++ b/Data_DFT/data_PBE_vqz @@ -1,17 +1,6 @@ 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 +C -0.0282419648 -0.0030630717 C2H2 -0.0606200468 -0.0119755448 C2H4 -0.0608819722 -0.0125176545 C2H6 -0.0610255755 -0.0132726149 @@ -20,45 +9,56 @@ CH2_1A1 -0.0299947781 -0.0055548334 CH2_3B1 -0.0290123543 -0.0045512961 CH3 -0.0300637798 -0.0059188867 CH3Cl -0.3362109603 -0.0231027974 +CH3SH -0.3251738923 -0.0179824470 CH4 -0.0306484411 -0.0068537405 CN -0.0642640780 -0.0138051861 CO -0.0710644045 -0.0192981444 CO2 -0.1124125764 -0.0340507125 CS -0.3251387959 -0.0164359194 +Cl -0.3049264563 -0.0151517552 Cl2 -0.6115265305 -0.0328159656 ClF -0.3534094480 -0.0356824329 ClO -0.3459213824 -0.0294651929 +F -0.0466591205 -0.0180274063 F2 -0.0951614651 -0.0382108562 +H 0.0000000000 0.0000000000 H2CO -0.0715539636 -0.0203281428 H2O -0.0416065327 -0.0146987077 H2O2 -0.0824182367 -0.0284520627 H2S -0.2946185471 -0.0112467882 H3COH -0.0719417428 -0.0211220318 -CH3SH -0.3251738923 -0.0179824470 HCN -0.0650928015 -0.0150039298 HCO -0.0709511479 -0.0194389586 HCl -0.3055208427 -0.0162991971 HF -0.0483010693 -0.0199054622 HOCl -0.3468566375 -0.0306055931 +Li -0.0229061346 -0.0229061346 Li2 -0.0443718286 -0.0443718286 LiF -0.0715679455 -0.0430849575 LiH -0.0229240227 -0.0229240227 +Mg -0.2693724773 -0.2385173258 +N -0.0311725114 -0.0051870823 N2 -0.0693628260 -0.0178728247 N2H4 -0.0703632498 -0.0197206599 NH -0.0329463658 -0.0071182518 NH2 -0.0343203618 -0.0087792264 NH3 -0.0353325375 -0.0100889634 NO -0.0749021499 -0.0220074231 +Na -0.2679628225 -0.2384841339 Na2 -0.5305653690 -0.4701905209 NaCl -0.5733153392 -0.2542499358 +O -0.0385850054 -0.0111393989 O2 -0.0801288314 -0.0258081091 OH -0.0403410267 -0.0131757347 +P -0.2832432046 -0.0038792450 P2 -0.5715948895 -0.0142105257 PH2 -0.2847421392 -0.0064345085 PH3 -0.2850974801 -0.0072918966 +S -0.2933872745 -0.0089693058 S2 -0.5892125042 -0.0216204348 SO -0.3347796338 -0.0239853905 SO2 -0.3771947300 -0.0403339942 +Si -0.2782040705 -0.0023024058 Si2 -0.5579772157 -0.0070053890 Si2H6 -0.5569365141 -0.0101399098 SiH2_1A1 NaN NaN diff --git a/Data_DFT/data_PBE_vtz b/Data_DFT/data_PBE_vtz index e0fab55..c353f63 100644 --- a/Data_DFT/data_PBE_vtz +++ b/Data_DFT/data_PBE_vtz @@ -1,17 +1,6 @@ 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 +C -0.0411684378 -0.0064934805 C2H2 -0.0883732390 -0.0259435093 C2H4 -0.0894688457 -0.0275858499 C2H6 -0.0906831431 -0.0296264968 @@ -20,45 +9,56 @@ CH2_1A1 -0.0444852842 -0.0123189367 CH2_3B1 -0.0421091779 -0.0102436051 CH3 -0.0443770562 -0.0134047565 CH3Cl -0.3861816724 -0.0451000521 +CH3SH -0.3695069357 -0.0366441645 CH4 -0.0459282042 -0.0155996637 CN -0.0966230050 -0.0287792593 CO -0.1095163979 -0.0393579515 CO2 -0.1746428416 -0.0690569677 CS -0.3683411313 -0.0319566099 +Cl -0.3388054959 -0.0275037956 Cl2 -0.6813286632 -0.0601464762 ClF -0.4182560263 -0.0681354064 ClO -0.4044993952 -0.0562403873 +F -0.0753008898 -0.0355395040 F2 -0.1540322978 -0.0751839636 +H 0.0000000000 0.0000000000 H2CO -0.1100983348 -0.0420315324 H2O -0.0674334833 -0.0305928982 H2O2 -0.1321928738 -0.0580857532 H2S -0.3241387118 -0.0219066781 H3COH -0.1118310819 -0.0444610579 -CH3SH -0.3695069357 -0.0366441645 HCN -0.0977864159 -0.0316200817 HCO -0.1091038503 -0.0399240074 HCl -0.3407775618 -0.0302917498 HF -0.0790432028 -0.0398935587 HOCl -0.4066943011 -0.0590760649 +Li -0.0238585092 -0.0238585092 Li2 -0.0476676782 -0.0476676782 LiF -0.1040266425 -0.0648428704 LiH -0.0251196239 -0.0251196239 +Mg -0.2784696629 -0.2484175599 +N -0.0468916519 -0.0102291243 N2 -0.1065178723 -0.0369264156 N2H4 -0.1105120995 -0.0422192119 NH -0.0505967515 -0.0150244755 NH2 -0.0536156340 -0.0189025185 NH3 -0.0558408576 -0.0219794921 NO -0.1168990468 -0.0446282721 +Na -0.2691503667 -0.2394291191 Na2 -0.5365325185 -0.4767537691 NaCl -0.6114192833 -0.2712689181 +O -0.0606110203 -0.0223520761 O2 -0.1265823150 -0.0518050854 OH -0.0644462185 -0.0269883043 +P -0.3015247321 -0.0074829792 P2 -0.6131752059 -0.0277707943 PH2 -0.3050601181 -0.0130259989 PH3 -0.3059083753 -0.0149938440 +S -0.3207860166 -0.0166550513 S2 -0.6469358670 -0.0409170166 SO -0.3871355659 -0.0467347673 SO2 -0.4552605964 -0.0793029681 +Si -0.2855023506 -0.0045601889 Si2 -0.5740290921 -0.0140049717 Si2H6 -0.5757230504 -0.0215439598 SiH2_1A1 NaN NaN