From 037daa63d1ff8d66509f82611c50460062869da4 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Tue, 9 Apr 2019 00:34:31 +0200 Subject: [PATCH] updated the data with the Na Be and Li in Big_data Mixed_core --- Big_data/Mixed_core/vdz/data_LDA_vdz | 20 ++++++++++---------- Big_data/Mixed_core/vdz/data_PBE_vdz | 20 ++++++++++---------- Big_data/Mixed_core/vqz/data_HF_vqz | 2 +- Big_data/Mixed_core/vqz/data_LDA_vqz | 20 ++++++++++---------- Big_data/Mixed_core/vqz/data_PBE_vqz | 20 ++++++++++---------- Big_data/Mixed_core/vtz/data_HF_vtz | 26 +++++++++++++------------- Big_data/Mixed_core/vtz/data_LDA_vtz | 26 +++++++++++++------------- Big_data/Mixed_core/vtz/data_PBE_vtz | 22 +++++++++++----------- 8 files changed, 78 insertions(+), 78 deletions(-) diff --git a/Big_data/Mixed_core/vdz/data_LDA_vdz b/Big_data/Mixed_core/vdz/data_LDA_vdz index c3e0cea..0986602 100644 --- a/Big_data/Mixed_core/vdz/data_LDA_vdz +++ b/Big_data/Mixed_core/vdz/data_LDA_vdz @@ -1,5 +1,5 @@ -Be -0.0411296109 -0.0411296109 -BeH -0.0451397717 -0.0451397717 +Be -0.0152125758 -0.0152125758 +BeH -0.0196834575 -0.0196834575 C -0.0596400948 -0.0184012347 C2H2 -0.1448958878 -0.0652811319 C2H4 -0.1517565588 -0.0723008276 @@ -9,6 +9,7 @@ CH2_1A1 -0.0733685936 -0.0334430481 CH2_3B1 -0.0696814826 -0.0294754138 CH3 -0.0772184257 -0.0375315173 CH3Cl -0.4085558624 -0.1024556819 +CH3SH -0.3917610816 -0.0895730926 CH4 -0.0829283779 -0.0435796469 CN -0.1479971196 -0.0667298520 CO -0.1654273215 -0.0836124285 @@ -26,16 +27,15 @@ H2O -0.1083279486 -0.0669620722 H2O2 -0.2069200812 -0.1240032674 H2S -0.3141739560 -0.0517443352 H3COH -0.1839785398 -0.1031916885 -H3CSH -0.3917610816 -0.0895730926 HCN -0.1545741837 -0.0738160602 HCO -0.1691790677 -0.0877240197 HCl -0.3310497494 -0.0647475685 HF -0.1214813406 -0.0796937228 HOCl -0.4317480291 -0.1236926972 -Li -0.0364597207 -0.0364597207 -Li2 -0.0747511479 -0.0747511479 -LiF -0.1606895994 -0.1189882948 -LiH -0.0419134352 -0.0419134352 +Li -0.0122678195 -0.0122678195 +Li2 -0.0261807922 -0.0261807922 +LiF -0.1367659779 -0.0950754933 +LiH -0.0178192704 -0.0178192704 Mg -0.2531853369 -0.2113848654 N -0.0701772297 -0.0279005476 N2 -0.1639443118 -0.0819411870 @@ -44,9 +44,9 @@ NH -0.0798719280 -0.0383921290 NH2 -0.0881429325 -0.0472628265 NH3 -0.0951626623 -0.0546595486 NO -0.1782377596 -0.0956371596 -Na -0.2474187261 -0.2051697323 -Na2 -0.4957958603 -0.4112891849 -NaCl -0.5829860248 -0.2742998032 +Na -0.1334098388 -0.0926660259 +Na2 -0.2680809114 -0.1866079442 +NaCl -0.4690446355 -0.1618760574 O -0.0913871826 -0.0491459648 O2 -0.1924358435 -0.1091003668 OH -0.1006107646 -0.0589455105 diff --git a/Big_data/Mixed_core/vdz/data_PBE_vdz b/Big_data/Mixed_core/vdz/data_PBE_vdz index 4dddd36..8e9b386 100644 --- a/Big_data/Mixed_core/vdz/data_PBE_vdz +++ b/Big_data/Mixed_core/vdz/data_PBE_vdz @@ -1,5 +1,5 @@ -Be -0.0373495444 -0.0373495444 -BeH -0.0410353249 -0.0410353249 +Be -0.0163528296 -0.0163528296 +BeH -0.0201662246 -0.0201662246 C -0.0555290731 -0.0154408226 C2H2 -0.1449749881 -0.0671603762 C2H4 -0.1513278397 -0.0737412090 @@ -9,6 +9,7 @@ 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 @@ -26,16 +27,15 @@ H2O -0.1151843702 -0.0739483867 H2O2 -0.2202808130 -0.1375984600 H2S -0.3717446584 -0.0492649617 H3COH -0.1907827429 -0.1110545651 -H3CSH -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 +Li -0.0132722259 -0.0132722259 +Li2 -0.0276406006 -0.0276406006 +LiF -0.1482158315 -0.1068506173 +LiH -0.0175420213 -0.0175420213 Mg -0.2896236416 -0.2609346054 N -0.0668413610 -0.0241885640 N2 -0.1710255251 -0.0897902826 @@ -44,9 +44,9 @@ 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 +Na -0.1574491136 -0.1147512576 +Na2 -0.3157943517 -0.2304065706 +NaCl -0.5565954746 -0.1821418638 O -0.0939427871 -0.0513523073 O2 -0.2036915694 -0.1205526547 OH -0.1056053338 -0.0639339670 diff --git a/Big_data/Mixed_core/vqz/data_HF_vqz b/Big_data/Mixed_core/vqz/data_HF_vqz index ceca7df..d2f3425 100644 --- a/Big_data/Mixed_core/vqz/data_HF_vqz +++ b/Big_data/Mixed_core/vqz/data_HF_vqz @@ -9,6 +9,7 @@ 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 @@ -26,7 +27,6 @@ H2O -76.06438613129674 H2O2 -150.8483909003512 H2S -398.7177323757796 H3COH -115.0983986400604 -H3CSH -437.7636027344979 HCN -92.91456547575764 HCO -113.2955410939483 HCl -460.1110660575816 diff --git a/Big_data/Mixed_core/vqz/data_LDA_vqz b/Big_data/Mixed_core/vqz/data_LDA_vqz index 064d188..a0caca6 100644 --- a/Big_data/Mixed_core/vqz/data_LDA_vqz +++ b/Big_data/Mixed_core/vqz/data_LDA_vqz @@ -1,5 +1,5 @@ -Be -0.0226034950 -0.0226034950 -BeH -0.0224900019 -0.0224900019 +Be -0.0026835439 -0.0026835439 +BeH -0.0033395921 -0.0033395921 C -0.0256079522 -0.0038538522 C2H2 -0.0553072746 -0.0137639356 C2H4 -0.0554250525 -0.0143617096 @@ -9,6 +9,7 @@ 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 @@ -26,16 +27,15 @@ H2O -0.0364858227 -0.0160675916 H2O2 -0.0721186696 -0.0310657487 H2S -0.2293728691 -0.0131299463 H3COH -0.0641087935 -0.0234083920 -H3CSH -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 +Li -0.0025462115 -0.0025462115 +Li2 -0.0053448229 -0.0053448229 +LiF -0.0451518419 -0.0248140183 +LiH -0.0033393799 -0.0033393799 Mg -0.2264253254 -0.1856126473 N -0.0273911306 -0.0064716850 N2 -0.0614470691 -0.0199485317 @@ -44,9 +44,9 @@ 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 +Na -0.0411498397 -0.0258495802 +Na2 -0.0824702150 -0.0518847802 +NaCl -0.2775842696 -0.0459631726 O -0.0334892673 -0.0125171033 O2 -0.0698591368 -0.0283863947 OH -0.0352276617 -0.0145259529 diff --git a/Big_data/Mixed_core/vqz/data_PBE_vqz b/Big_data/Mixed_core/vqz/data_PBE_vqz index b08ed21..11c2ff5 100644 --- a/Big_data/Mixed_core/vqz/data_PBE_vqz +++ b/Big_data/Mixed_core/vqz/data_PBE_vqz @@ -1,5 +1,5 @@ -Be -0.0235576391 -0.0235576391 -BeH -0.0233187352 -0.0233187352 +Be -0.0025083975 -0.0025083975 +BeH -0.0030545204 -0.0030545204 C -0.0282419648 -0.0030630717 C2H2 -0.0606200468 -0.0119755448 C2H4 -0.0608819722 -0.0125176545 @@ -9,6 +9,7 @@ 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 @@ -26,16 +27,15 @@ H2O -0.0416065327 -0.0146987077 H2O2 -0.0824182367 -0.0284520627 H2S -0.2946185471 -0.0112467882 H3COH -0.0719417428 -0.0211220318 -H3CSH -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 +Li -0.0024611917 -0.0024611917 +Li2 -0.0051113147 -0.0051113147 +LiF -0.0517790467 -0.0233153262 +LiH -0.0031024211 -0.0031024211 Mg -0.2693724773 -0.2385173258 N -0.0311725114 -0.0051870823 N2 -0.0693628260 -0.0178728247 @@ -44,9 +44,9 @@ 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 +Na -0.0526443277 -0.0259423631 +Na2 -0.1054154690 -0.0520216236 +NaCl -0.3595622607 -0.0435186894 O -0.0385850054 -0.0111393989 O2 -0.0801288314 -0.0258081091 OH -0.0403410267 -0.0131757347 diff --git a/Big_data/Mixed_core/vtz/data_HF_vtz b/Big_data/Mixed_core/vtz/data_HF_vtz index 34b9b97..c996952 100644 --- a/Big_data/Mixed_core/vtz/data_HF_vtz +++ b/Big_data/Mixed_core/vtz/data_HF_vtz @@ -1,6 +1,17 @@ Be -14.57287346825271 -BeH -15.15206343502708 +Cl -459.4798365835574 C -37.68670805140204 +F -99.40093527229371 +H -0.4998098113018435 +Li -7.432678855856072 +Mg -199.6133474138453 +Na -161.8579959440227 +N -54.39735784511185 +O -74.80564442257051 +P -340.7159838199397 +Si -288.8521514957108 +S -397.5036123554730 +BeH -15.15206343502708 C2H2 -76.84974522333661 C2H4 -78.06379821004553 C2H6 -79.25955458416693 @@ -14,51 +25,40 @@ CN -92.21791957830477 CO -112.7800150875000 CO2 -187.7065977685389 CS -435.3523858921484 -Cl -459.4798365835574 Cl2 -918.9983349505171 ClF -558.9001225353065 ClO -534.2964876399504 -F -99.40093527229371 F2 -198.7548734618071 -H -0.4998098113018435 H2CO -113.9117970698719 H2O -76.05674561035146 H2O2 -150.8360942994446 H2S -398.7127820525490 H3COH -115.0889211523879 -H3CSH -437.7562436496634 +CH3SH -437.7562436496634 HCN -92.90824524729561 HCO -113.2867026835059 HCl -460.1066813309198 HF -100.0578909663864 HOCl -534.9187937925880 -Li -7.432678855856072 Li2 -14.87158417233550 LiF -106.9801204660351 LiH -7.986647754419305 -Mg -199.6133474138453 -N -54.39735784511185 N2 -108.9832538669589 N2H4 -111.2236093061437 NH -54.97327941489279 NH2 -55.58064355849948 NH3 -56.21735962068936 NO -129.2889183157608 -Na -161.8579959440227 Na2 -323.7145598827865 NaCl -621.4535390473015 -O -74.80564442257051 O2 -149.6527978586321 OH -75.41418409285936 -P -340.7159838199397 P2 -681.4895770486576 PH2 -341.8813296277357 PH3 -342.4871626164872 -S -397.5036123554730 S2 -795.0810068096927 SO -472.3845097372063 SO2 -547.2856189439703 -Si -288.8521514957108 Si2 -577.7737250529183 Si2H6 -581.3708507653093 SiH2_1A1 -290.0303049379488 diff --git a/Big_data/Mixed_core/vtz/data_LDA_vtz b/Big_data/Mixed_core/vtz/data_LDA_vtz index bc4a8ca..3d0b963 100644 --- a/Big_data/Mixed_core/vtz/data_LDA_vtz +++ b/Big_data/Mixed_core/vtz/data_LDA_vtz @@ -1,5 +1,5 @@ -Be -0.0327989598 -0.0327989598 -BeH -0.0333801539 -0.0333801539 +Be -0.0061714119 -0.0061714119 +BeH -0.0078245372 -0.0078245372 C -0.0401180931 -0.0082170012 C2H2 -0.0846907991 -0.0285670680 C2H4 -0.0861738057 -0.0305819505 @@ -9,6 +9,7 @@ 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 @@ -16,7 +17,7 @@ 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 +ClF -0.3414703156 -0.0695192538 ClO -0.3313872875 -0.0593748094 F -0.0670869374 -0.0350413971 F2 -0.1365021988 -0.0732336749 @@ -26,16 +27,15 @@ H2O -0.0618798151 -0.0313983132 H2O2 -0.1209514091 -0.0593992429 H2S -0.2625301206 -0.0247925688 H3COH -0.1046055790 -0.0467469333 -H3CSH -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 +Li -0.0050044558 -0.0050044558 +Li2 -0.0106107048 -0.0106107048 +LiF -0.0771792561 -0.0460065756 +LiH -0.0069085519 -0.0069085519 Mg -0.2379278391 -0.1964955151 N -0.0449296695 -0.0125744500 N2 -0.0988053590 -0.0387037497 @@ -44,9 +44,9 @@ 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 +Na -0.0754012704 -0.0477120592 +Na2 -0.1509765438 -0.0958031161 +NaCl -0.3512172005 -0.0832877811 O -0.0561024762 -0.0238187957 O2 -0.1157786835 -0.0534033907 OH -0.0592857464 -0.0280217832 @@ -61,8 +61,8 @@ SO2 -0.3811127705 -0.0820619255 Si -0.2347189528 -0.0062704310 Si2 -0.4721940381 -0.0172961327 Si2H6 -0.4737710886 -0.0257169440 -SiH2_1A1 -0.2328012114 -0.0086983106 -SiH2_3B1 -0.2313789330 -0.0075890537 +SiH2_1A1 -0.2328012114 -0.0086983106 +SiH2_3B1 -0.2313789330 -0.0075890537 SiH3 -0.2362603214 -0.0110112545 SiH4 -0.2369354578 -0.0131215091 SiO -0.2975595719 -0.0389182995 diff --git a/Big_data/Mixed_core/vtz/data_PBE_vtz b/Big_data/Mixed_core/vtz/data_PBE_vtz index 6e215e8..810af3e 100644 --- a/Big_data/Mixed_core/vtz/data_PBE_vtz +++ b/Big_data/Mixed_core/vtz/data_PBE_vtz @@ -1,5 +1,5 @@ -Be -0.0325306569 -0.0325306569 -BeH -0.0331945924 -0.0331945924 +Be -0.0062202473 -0.0062202473 +BeH -0.0075415370 -0.0075415370 C -0.0411684378 -0.0064934805 C2H2 -0.0883732390 -0.0259435093 C2H4 -0.0894688457 -0.0275858499 @@ -9,6 +9,7 @@ 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 @@ -16,7 +17,7 @@ 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 +ClF -0.4179615358 -0.0680536891 ClO -0.4044993952 -0.0562403873 F -0.0753008898 -0.0355395040 F2 -0.1540322978 -0.0751839636 @@ -26,16 +27,15 @@ H2O -0.0674334833 -0.0305928982 H2O2 -0.1321928738 -0.0580857532 H2S -0.3241387118 -0.0219066781 H3COH -0.1118310819 -0.0444610579 -H3CSH -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 +Li -0.0050297142 -0.0050297142 +Li2 -0.0104664764 -0.0104664764 +LiF -0.0853297923 -0.0462416987 +LiH -0.0064763408 -0.0064763408 Mg -0.2784696629 -0.2484175599 N -0.0468916519 -0.0102291243 N2 -0.1065178723 -0.0369264156 @@ -44,9 +44,9 @@ 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 +Na -0.0934483736 -0.0531589202 +Na2 -0.1869752725 -0.1065593308 +NaCl -0.4361182399 -0.0854803436 O -0.0606110203 -0.0223520761 O2 -0.1265823150 -0.0518050854 OH -0.0644462185 -0.0269883043