diff --git a/Data_DFT/data_HF_vdz b/Data_DFT/data_HF_vdz index f34eaf4..d536cc6 100644 --- a/Data_DFT/data_HF_vdz +++ b/Data_DFT/data_HF_vdz @@ -1,6 +1,17 @@ Be -14.57233763095975 -BeH -15.14944105168636 +Cl -459.4671805871486 C -37.68241788147697 +F -99.37186194017748 +H -0.4992784034195832 +Li -7.432419879674312 +Mg -199.6082970287379 +Na -161.8530266435598 +N -54.38841423703824 +O -74.78751307466443 +P -340.7090141166056 +Si -288.8464369232282 +S -397.4928397494306 +BeH -15.14944105168636 C2H2 -76.82592334985850 C2H4 -78.04007549141934 C2H6 -79.23490630991868 @@ -14,51 +25,40 @@ CN -92.19643276876862 CO -112.7490226770811 CO2 -187.6505541073124 CS -435.3295163334384 -Cl -459.4671805871486 Cl2 -918.9609463729460 ClF -558.8441089581622 ClO -534.2511260050380 -F -99.37186194017748 F2 -198.6875949837574 -H -0.4992784034195832 H2CO -113.8764549841933 H2O -76.02652628003464 H2O2 -150.7842105444468 H2S -398.6945595492011 H3COH -115.0491170646377 -H3CSH -437.7255345912816 +CH3SH -437.7255345912816 HCN -92.88339434576352 HCO -113.2535258863265 HCl -460.0894235831447 HF -100.0193125151421 HOCl -534.8727072271466 -Li -7.432419879674312 Li2 -14.86982098302954 LiF -106.9451229522251 LiH -7.983683496756070 -Mg -199.6082970287379 -N -54.38841423703824 N2 -108.9539745907070 N2H4 -111.1860522419988 NH -54.95942922664231 NH2 -55.56260364644868 NH3 -56.19550776567755 NO -129.2535768586835 -Na -161.8530266435598 Na2 -323.7040563975581 NaCl -621.4336177391896 -O -74.78751307466443 O2 -149.6082988699372 OH -75.38981150133118 -P -340.7090141166056 P2 -681.4656970633152 PH2 -341.8674853239523 PH3 -342.4703440857542 -S -397.4928397494306 S2 -795.0493355261214 SO -472.3325188309178 SO2 -547.1786171115622 -Si -288.8464369232282 Si2 -577.7563198549419 Si2H6 -581.3390743613608 SiH2_1A1 -290.0186293380384 diff --git a/Data_DFT/data_HF_vqz b/Data_DFT/data_HF_vqz index ceca7df..d2f3425 100644 --- a/Data_DFT/data_HF_vqz +++ b/Data_DFT/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/Data_DFT/data_HF_vtz b/Data_DFT/data_HF_vtz index 34b9b97..c996952 100644 --- a/Data_DFT/data_HF_vtz +++ b/Data_DFT/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/Data_DFT/data_LDA_vdz b/Data_DFT/data_LDA_vdz index c3e0cea..98dde8f 100644 --- a/Data_DFT/data_LDA_vdz +++ b/Data_DFT/data_LDA_vdz @@ -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 @@ -26,7 +27,6 @@ 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 @@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016 Si -0.2715108952 -0.0131871202 Si2 -0.5507656768 -0.0356397461 Si2H6 -0.5724035623 -0.0610019011 -SiH2_1A1 -0.2770785343 -0.0214967547 -SiH2_3B1 -0.2747277534 -0.0190260608 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN SiH3 -0.2833765038 -0.0270707189 SiH4 -0.2881451031 -0.0326034795 SiO -0.3779090216 -0.0791891674 diff --git a/Data_DFT/data_LDA_vqz b/Data_DFT/data_LDA_vqz index 0327fe1..1f44d96 100644 --- a/Data_DFT/data_LDA_vqz +++ b/Data_DFT/data_LDA_vqz @@ -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 @@ -26,7 +27,6 @@ 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 @@ -61,8 +61,8 @@ SO2 -0.3014393007 -0.0445448605 Si -0.2242036412 -0.0030920144 Si2 -0.4497544981 -0.0088170087 Si2H6 -0.4463545366 -0.0121795688 -SiH2_1A1 -0.2184517625 -0.0041135456 -SiH2_3B1 -0.2175495369 -0.0034810085 +SiH2_1A1 -0.2184517625 -0.0041135456 +SiH2_3B1 -0.2175495369 -0.0034810085 SiH3 -0.2228388010 -0.0051119460 SiH4 -0.2225532924 -0.0060466993 SiO -0.2612306201 -0.0208146830 diff --git a/Data_DFT/data_LDA_vtz b/Data_DFT/data_LDA_vtz index 703031e..222dd84 100644 --- a/Data_DFT/data_LDA_vtz +++ b/Data_DFT/data_LDA_vtz @@ -1,6 +1,17 @@ Be -0.0327989598 -0.0327989598 -BeH -0.0333801539 -0.0333801539 +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 C2H2 -0.0846907991 -0.0285670680 C2H4 -0.0861738057 -0.0305819505 C2H6 -0.0878086275 -0.0330794992 @@ -14,55 +25,44 @@ 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 -0.3414703156 -0.0695192538 +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 -H3CSH -0.3062867717 -0.0410707426 +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 -0.2328012114 -0.0086983106 -SiH2_3B1 -0.2313789330 -0.0075890537 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN SiH3 -0.2362603214 -0.0110112545 SiH4 -0.2369354578 -0.0131215091 SiO -0.2975595719 -0.0389182995 diff --git a/Data_DFT/data_PBE_vdz b/Data_DFT/data_PBE_vdz index 4dddd36..5313708 100644 --- a/Data_DFT/data_PBE_vdz +++ b/Data_DFT/data_PBE_vdz @@ -1,6 +1,17 @@ Be -0.0373495444 -0.0373495444 -BeH -0.0410353249 -0.0410353249 +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 C2H2 -0.1449749881 -0.0671603762 C2H4 -0.1513278397 -0.0737412090 C2H6 -0.1584151508 -0.0811723311 @@ -14,55 +25,44 @@ 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 -H3CSH -0.4492819889 -0.0880480425 +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 -0.3228807680 -0.0182802113 -SiH2_3B1 -0.3202698623 -0.0156271327 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN SiH3 -0.3285303494 -0.0232836139 SiH4 -0.3334803690 -0.0287158979 SiO -0.4311888674 -0.0836659882 diff --git a/Data_DFT/data_PBE_vqz b/Data_DFT/data_PBE_vqz index 0a9af2b..98cd904 100644 --- a/Data_DFT/data_PBE_vqz +++ b/Data_DFT/data_PBE_vqz @@ -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 @@ -26,7 +27,6 @@ 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 @@ -61,7 +61,7 @@ SO2 -0.3771947300 -0.0403339942 Si -0.2782040705 -0.0023024058 Si2 -0.5579772157 -0.0070053890 Si2H6 -0.5569365141 -0.0101399098 -SiH2_1A1 -0.2746496044 -0.0033834099 +SiH2_1A1 -0.2746496044 -0.0033834099 SiH2_3B1 -0.2738695084 -0.0027802493 SiH3 -0.2779812881 -0.0041906696 SiH4 -0.2780650968 -0.0050538603 diff --git a/Data_DFT/data_PBE_vtz b/Data_DFT/data_PBE_vtz index 4c94385..e0fab55 100644 --- a/Data_DFT/data_PBE_vtz +++ b/Data_DFT/data_PBE_vtz @@ -1,6 +1,17 @@ Be -0.0325306569 -0.0325306569 -BeH -0.0331945924 -0.0331945924 +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 C2H2 -0.0883732390 -0.0259435093 C2H4 -0.0894688457 -0.0275858499 C2H6 -0.0906831431 -0.0296264968 @@ -14,55 +25,44 @@ 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 -0.4179615358 -0.0680536891 +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 -H3CSH -0.3695069357 -0.0366441645 +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 -0.2844021324 -0.0070843332 -SiH2_3B1 -0.2829732592 -0.0059503541 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN SiH3 -0.2872501484 -0.0089573078 SiH4 -0.2879162508 -0.0109089799 SiO -0.3542920898 -0.0366347108 diff --git a/Data_DFT/data_QP_GE_klopper.tar b/Data_DFT/data_QP_GE_klopper.tar index 3b82456..fcdac69 100644 Binary files a/Data_DFT/data_QP_GE_klopper.tar and b/Data_DFT/data_QP_GE_klopper.tar differ diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index 86fb64d..7a6c711 100644 Binary files a/Manuscript/G2-srDFT.pdf and b/Manuscript/G2-srDFT.pdf differ diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 2f0b4ae..01b5b41 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -581,29 +581,37 @@ Regarding the wave function chosen to define the local range-separation paramete \begin{tabular}{llddddd} \\ \cline{3-6} - Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Exp.} + Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$} \\ - \ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.2\fnm[2] \\ + \ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.0 \\ \hline %%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\ - & exFCI+LDA-val & 112.4 & 118.4 & ----- &----- & \\ + & exFCI+LDA-val & 112.4 & 118.4 & 120.2 &120.4 & \\ %%%%%%%%\hline %%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ - & exFCI+PBE-val & 117.2 & 119.4 & ----- &----- & \\ + & exFCI+PBE-val & 117.2 & 119.4 & 120.3 &120.4 & \\ \hline - & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\ - & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\ + & (FC)CCSD(T) & 103.9 & 113.6 & ----- & ----- & 120.5 \\ + & ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & ----- & ----- & \\ + & ex (FC)CCSD(T)+PBE-val & 115.1 & 118.0 & ----- & ----- & \\ + \hline + %%%%%%%% & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\ + %%%%%%%% & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\ \\ - \ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\ + \ce{F2} & exFCI & 26.7 & ---- & ---- & ---- & ---- \\ \hline - & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\ - & exFCI+LDA-val & 31.1 & 37.5 & 38.8 & 38.8 & \\ + %%%%%%%% & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\ + & exFCI+LDA-val & 30.4 & ---- & ---- & ---- & \\ + %%%%%%%% \hline + %%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\ + & exFCI+PBE -val & 33.1 & ---- & ---- & ---- & \\ \hline - & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\ - & exFCI+PBE -val & 33.7 & 38.2 & 39.0 & 38.8 & \\ + %%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\ + %%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\ \hline - & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\ - & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\ + & (FC)CCSD(T) & 25.7 & 34.4 & ----- & ----- & 38.8 \\ + & ex (FC)CCSD(T)+LDA-val & 29.2 & 36.5 & ----- & ----- & \\ + & ex (FC)CCSD(T)+PBE-val & 31.5 & 37.1 & ----- & ----- & \\ \end{tabular} \end{ruledtabular} diff --git a/Ref/Molecules/atomization_energies b/Ref/Molecules/atomization_energies index d16d086..ebaac27 100644 --- a/Ref/Molecules/atomization_energies +++ b/Ref/Molecules/atomization_energies @@ -22,7 +22,7 @@ H2O 973.05 974.94 H2O2 1124.05 1126.34 H2S 766.92 768.72 H3COH 2141.49 2147.84 -H3CSH 4016.15 4038.49 +H3CSH 1981.10 1987.63 HCN 1303.41 1310.97 HCO 1164.33 1169.59 HCl 448.52 449.58 @@ -47,8 +47,8 @@ PH3 1010.33 1012.24 S2 431.42 433.94 SO 526.33 528.72 SO2 1086.86 1091.61 -Si2 431.42 433.94 -Si2H6 2626.11 2631.54 +Si2 307.15 307.75 +Si2H6 2240.41 2240.54 SiH2_1A1 642.99 643.11 SiH2_3B1 557.56 555.72 SiH3 954.30 953.44 diff --git a/Ref/atomization_energies b/Ref/atomization_energies index d16d086..ebaac27 100644 --- a/Ref/atomization_energies +++ b/Ref/atomization_energies @@ -22,7 +22,7 @@ H2O 973.05 974.94 H2O2 1124.05 1126.34 H2S 766.92 768.72 H3COH 2141.49 2147.84 -H3CSH 4016.15 4038.49 +H3CSH 1981.10 1987.63 HCN 1303.41 1310.97 HCO 1164.33 1169.59 HCl 448.52 449.58 @@ -47,8 +47,8 @@ PH3 1010.33 1012.24 S2 431.42 433.94 SO 526.33 528.72 SO2 1086.86 1091.61 -Si2 431.42 433.94 -Si2H6 2626.11 2631.54 +Si2 307.15 307.75 +Si2H6 2240.41 2240.54 SiH2_1A1 642.99 643.11 SiH2_3B1 557.56 555.72 SiH3 954.30 953.44