From c293cb38e7c743b6cb30091a557941485a48e5dd Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 2 Apr 2019 11:36:49 +0200 Subject: [PATCH] added Big_data/Mixed_core vdz and vtz with proper names and sorting --- Big_data/Mixed_core/vdz/data_CC_vdz_g09 | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vdz/data_HF_vdz | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vdz/data_HF_vdz_g09 | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vdz/data_LDA_vdz | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vdz/data_PBE_vdz | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vtz/data_CC_vtz_g09 | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vtz/data_HF_vtz | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vtz/data_HF_vtz_g09 | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vtz/data_LDA_vtz | 68 +++++++++++++++++++++++++ Big_data/Mixed_core/vtz/data_PBE_vtz | 68 +++++++++++++++++++++++++ 10 files changed, 680 insertions(+) create mode 100644 Big_data/Mixed_core/vdz/data_CC_vdz_g09 create mode 100644 Big_data/Mixed_core/vdz/data_HF_vdz create mode 100644 Big_data/Mixed_core/vdz/data_HF_vdz_g09 create mode 100644 Big_data/Mixed_core/vdz/data_LDA_vdz create mode 100644 Big_data/Mixed_core/vdz/data_PBE_vdz create mode 100644 Big_data/Mixed_core/vtz/data_CC_vtz_g09 create mode 100644 Big_data/Mixed_core/vtz/data_HF_vtz create mode 100644 Big_data/Mixed_core/vtz/data_HF_vtz_g09 create mode 100644 Big_data/Mixed_core/vtz/data_LDA_vtz create mode 100644 Big_data/Mixed_core/vtz/data_PBE_vtz diff --git a/Big_data/Mixed_core/vdz/data_CC_vdz_g09 b/Big_data/Mixed_core/vdz/data_CC_vdz_g09 new file mode 100644 index 0000000..5b59ac4 --- /dev/null +++ b/Big_data/Mixed_core/vdz/data_CC_vdz_g09 @@ -0,0 +1,68 @@ +Be -0.14617407091D+02 +BeH -0.15189023417D+02 +C -0.37760324327D+02 +C2H2 -0.77108707577D+02 +C2H4 -0.78354582318D+02 +C2H6 -0.79582627286D+02 +CH -0.38379911849D+02 +CH2_1A1 -0.39022428864D+02 +CH2_3B1 -0.39041486776D+02 +CH3 -0.39715947366D+02 +CH3Cl -0.49944005433D+03 +CH4 -0.40387265518D+02 +CN -0.92490344174D+02 +CO -0.11305456271D+03 +CO2 -0.18814771875D+03 +CS -0.43560464203D+03 +Cl -0.45959885015D+03 +Cl2 -0.91926390611D+03 +ClF -0.55919399877D+03 +ClO -0.53457410732D+03 +F -0.99527540939D+02 +F2 -0.19909605301D+03 +H -0.499278403420 +H2CO -0.11421852437D+03 +H2O -0.76241194921D+02 +H2O2 -0.15119371085D+03 +H2S -0.39886509230D+03 +H3COH -0.11542046104D+03 +H3CSH -0.43805495117D+03 +HCN -0.93188167617D+02 +HCO -0.11357595116D+03 +HCl -0.46025461199D+03 +HF -0.10022815608D+03 +HOCl -0.53522898901D+03 +Li -0.74326375328D+01 +Li2 -0.14901426259D+02 +LiF -0.10715527695D+03 +LiH -0.80147734794D+01 +Mg -0.19964469782D+03 +N -0.54478432936D+02 +N2 -0.10927547265D+03 +N2H4 -0.11157050241D+03 +NH -0.55091448548D+02 +NH2 -0.55732869714D+02 +NH3 -0.56402462813D+02 +NO -0.12959804235D+03 +Na -0.16185421262D+03 +Na2 -0.32373337390D+03 +NaCl -0.62158966258D+03 +O -0.74909890120D+02 +O2 -0.14998528959D+03 +OH -0.75559315945D+02 +P -0.34079132503D+03 +P2 -0.68172398707D+03 +PH2 -0.34200855280D+03 +PH3 -0.34263762418D+03 +S -0.39760049870D+03 +S2 -0.79533090904D+03 +SO -0.47266249747D+03 +SO2 -0.54771670920D+03 +Si -0.28891503251D+03 +Si2 -0.57792718865D+03 +Si2H6 -0.58161107115D+03 +SiH2_1A1 -0.29013743250D+03 +SiH2_3B1 -0.29010776142D+03 +SiH3 -0.29074824476D+03 +SiH4 -0.29139270607D+03 +SiO -0.36408048254D+03 diff --git a/Big_data/Mixed_core/vdz/data_HF_vdz b/Big_data/Mixed_core/vdz/data_HF_vdz new file mode 100644 index 0000000..f34eaf4 --- /dev/null +++ b/Big_data/Mixed_core/vdz/data_HF_vdz @@ -0,0 +1,68 @@ +Be -14.57233763095975 +BeH -15.14944105168636 +C -37.68241788147697 +C2H2 -76.82592334985850 +C2H4 -78.04007549141934 +C2H6 -79.23490630991868 +CH -38.26868990365019 +CH2_1A1 -38.88078815371200 +CH2_3B1 -38.92143147431442 +CH3 -39.55963426168379 +CH3Cl -499.1177963325864 +CH4 -40.19870886803566 +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 +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 +SiH2_3B1 -290.0098623342276 +SiH3 -290.6236219752521 +SiH4 -291.2428881740005 +SiO -363.7898701633387 diff --git a/Big_data/Mixed_core/vdz/data_HF_vdz_g09 b/Big_data/Mixed_core/vdz/data_HF_vdz_g09 new file mode 100644 index 0000000..e3dae97 --- /dev/null +++ b/Big_data/Mixed_core/vdz/data_HF_vdz_g09 @@ -0,0 +1,68 @@ +Be -14.5723376310 +BeH -15.1494410529 +C -37.6824178815 +C2H2 -76.8259233629 +C2H4 -78.0400754939 +C2H6 -79.2349063082 +CH -38.2686899031 +CH2_1A1 -38.8807881466 +CH2_3B1 -38.9214314737 +CH3 -39.5596342594 +CH3Cl -499.117796154 +CH4 -40.1987088666 +CN -92.1964327314 +CO -112.749022634 +CO2 -187.650554012 +CS -435.329516174 +Cl -459.467180438 +Cl2 -918.960946061 +ClF -558.844108818 +ClO -534.251125842 +F -99.3718619401 +F2 -198.687594974 +H -0.499278403420 +H2CO -113.876455008 +H2O -76.0265262687 +H2O2 -150.784210559 +H2S -398.694559396 +H3COH -115.049117052 +H3CSH -437.725534429 +HCN -92.8833943535 +HCO -113.253525917 +HCl -460.089423421 +HF -100.019312518 +HOCl -534.872707056 +Li -7.43241987968 +Li2 -14.8698209829 +LiF -106.945122949 +LiH -7.98368349655 +Mg -199.608296959 +N -54.3884142370 +N2 -108.953974619 +N2H4 -111.186052245 +NH -54.9594292312 +NH2 -55.5626036604 +NH3 -56.1955077685 +NO -129.253576814 +Na -161.853026642 +Na2 -323.704056379 +NaCl -621.433617551 +O -74.7875130746 +O2 -149.608298930 +OH -75.3898114897 +P -340.709013984 +P2 -681.465696773 +PH2 -341.867485182 +PH3 -342.470343938 +S -397.492839610 +S2 -795.049335221 +SO -472.332518694 +SO2 -547.178616963 +Si -288.846436796 +Si2 -577.756319584 +Si2H6 -581.339074077 +SiH2_1A1 -290.018350426 +SiH2_3B1 -290.009753270 +SiH3 -290.623621842 +SiH4 -291.242888037 +SiO -363.789870034 diff --git a/Big_data/Mixed_core/vdz/data_LDA_vdz b/Big_data/Mixed_core/vdz/data_LDA_vdz new file mode 100644 index 0000000..ed19af4 --- /dev/null +++ b/Big_data/Mixed_core/vdz/data_LDA_vdz @@ -0,0 +1,68 @@ +Be -0.0411296109 -0.0411296109 +BeH -0.0451397717 -0.0451397717 +C -0.0596400948 -0.0184012347 +C2H2 -0.1448958878 -0.0652811319 +C2H4 -0.1517565588 -0.0723008276 +C2H6 -0.1594202252 -0.0803728505 +CH -0.0670359091 -0.0266048769 +CH2_1A1 -0.0733685936 -0.0334430481 +CH2_3B1 -0.0696814826 -0.0294754138 +CH3 -0.0772184257 -0.0375315173 +CH3Cl -0.4085558624 -0.1024556819 +CH4 -0.0829283779 -0.0435796469 +CN -0.1479971196 -0.0667298520 +CO -0.1654273215 -0.0836124285 +CO2 -0.2672344533 -0.1447455736 +CS -0.3748371970 -0.0711440795 +Cl -0.3251401441 -0.0579341920 +Cl2 -0.6568967089 -0.1232460738 +ClF -0.4440729953 -0.1356254968 +ClO -0.4248576002 -0.1164400971 +F -0.1125623907 -0.0705424447 +F2 -0.2302397062 -0.1465787028 +H -0.0000000000 -0.0000000000 +H2CO -0.1748352859 -0.0937907711 +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 +Mg -0.2531853369 -0.2113848654 +N -0.0701772297 -0.0279005476 +N2 -0.1639443118 -0.0819411870 +N2H4 -0.1830229364 -0.1017406503 +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 +O -0.0913871826 -0.0491459648 +O2 -0.1924358435 -0.1091003668 +OH -0.1006107646 -0.0589455105 +P -0.2820743418 -0.0205650148 +P2 -0.5838692875 -0.0635870062 +PH2 -0.2943513251 -0.0348143475 +PH3 -0.2988534453 -0.0401890780 +S -0.3030748271 -0.0387466998 +S2 -0.6159429379 -0.0887580120 +SO -0.4044790978 -0.0997483477 +SO2 -0.5086885425 -0.1644435016 +Si -0.2715108952 -0.0131871202 +Si2 -0.5507656768 -0.0356397461 +Si2H6 -0.5724035623 -0.0610019011 +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/Big_data/Mixed_core/vdz/data_PBE_vdz b/Big_data/Mixed_core/vdz/data_PBE_vdz new file mode 100644 index 0000000..ebe253b --- /dev/null +++ b/Big_data/Mixed_core/vdz/data_PBE_vdz @@ -0,0 +1,68 @@ +Be -0.0373495444 -0.0373495444 +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 +CH -0.0645167432 -0.0252034053 +CH2_1A1 -0.0719888543 -0.0331095335 +CH2_3B1 -0.0671338360 -0.0278347317 +CH3 -0.0758564859 -0.0370715429 +CH3Cl -0.4733004748 -0.1026996287 +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 +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 +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 +SiH2_3B1 NaN NaN +SiH3 -0.3285303494 -0.0232836139 +SiH4 -0.3334803690 -0.0287158979 +SiO -0.4311888674 -0.0836659882 diff --git a/Big_data/Mixed_core/vtz/data_CC_vtz_g09 b/Big_data/Mixed_core/vtz/data_CC_vtz_g09 new file mode 100644 index 0000000..8df1412 --- /dev/null +++ b/Big_data/Mixed_core/vtz/data_CC_vtz_g09 @@ -0,0 +1,68 @@ +Be -0.14623790138D+02 +BeH -0.15202843607D+02 +C -0.37780672288D+02 +C2H2 -0.77187424777D+02 +C2H4 -0.78438651809D+02 +C2H6 -0.79674403076D+02 +CH -0.38410308029D+02 +CH2_1A1 -0.39061274557D+02 +CH2_3B1 -0.39077790529D+02 +CH3 -0.39760940464D+02 +CH3Cl -0.49956590421D+03 +CH4 -0.40438079050D+02 +CN -0.92567381680D+02 +CO -0.11315552855D+03 +CO2 -0.18832717173D+03 +CS -0.43569269106D+03 +Cl -0.45967175706D+03 +Cl2 -0.91942662216D+03 +ClF -0.55937982069D+03 +ClO -0.53473433032D+03 +F -0.99620306531D+02 +F2 -0.19929566025D+03 +H -0.499809811302 +H2CO -0.11433367415D+03 +H2O -0.76332201440D+02 +H2O2 -0.15135850867D+03 +H2S -0.39893538128D+03 +H3COH -0.11555070830D+03 +H3CSH -0.43816891028D+03 +HCN -0.93275068419D+02 +HCO -0.11368404050D+03 +HCl -0.46033719189D+03 +HF -0.10033835076D+03 +HOCl -0.53539466875D+03 +Li -0.74460657819D+01 +Li2 -0.14930948732D+02 +LiF -0.10727846722D+03 +LiH -0.80366472499D+01 +Mg -0.19966606070D+03 +N -0.54514566274D+02 +N2 -0.10937387164D+03 +N2H4 -0.11169862476D+03 +NH -0.55140575957D+02 +NH2 -0.55793569123D+02 +NH3 -0.56473175905D+02 +NO -0.12971694091D+03 +Na -0.16186981399D+03 +Na2 -0.32376908346D+03 +NaCl -0.62169045136D+03 +O -0.74973856232D+02 +O2 -0.15012866633D+03 +OH -0.75637659905D+02 +P -0.34082095217D+03 +P2 -0.68180706100D+03 +PH2 -0.34205649591D+03 +PH3 -0.34269244896D+03 +S -0.39765326254D+03 +S2 -0.79545520243D+03 +SO -0.47280969666D+03 +SO2 -0.54797085254D+03 +Si -0.28893303775D+03 +Si2 -0.57797799428D+03 +Si2H6 -0.58169482092D+03 +SiH2_1A1 -0.29017069717D+03 +SiH2_3B1 -0.29013876207D+03 +SiH3 -0.29078647253D+03 +SiH4 -0.29143734995D+03 +SiO -0.36419480876D+03 diff --git a/Big_data/Mixed_core/vtz/data_HF_vtz b/Big_data/Mixed_core/vtz/data_HF_vtz new file mode 100644 index 0000000..34b9b97 --- /dev/null +++ b/Big_data/Mixed_core/vtz/data_HF_vtz @@ -0,0 +1,68 @@ +Be -14.57287346825271 +BeH -15.15206343502708 +C -37.68670805140204 +C2H2 -76.84974522333661 +C2H4 -78.06379821004553 +C2H6 -79.25955458416693 +CH -38.27667596679590 +CH2_1A1 -38.89174430413944 +CH2_3B1 -38.93203982527262 +CH3 -39.57284524401498 +CH3Cl -499.1475385042579 +CH4 -40.21321494661727 +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 +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 +SiH2_3B1 -290.0217333471965 +SiH3 -290.6386967179791 +SiH4 -291.2605464697609 +SiO -363.8387084740871 diff --git a/Big_data/Mixed_core/vtz/data_HF_vtz_g09 b/Big_data/Mixed_core/vtz/data_HF_vtz_g09 new file mode 100644 index 0000000..ab97a73 --- /dev/null +++ b/Big_data/Mixed_core/vtz/data_HF_vtz_g09 @@ -0,0 +1,68 @@ +Be -14.5728734683 +BeH -15.1520634336 +C -37.6867080510 +C2H2 -76.8497451593 +C2H4 -78.0637981585 +C2H6 -79.2595545398 +CH -38.2766759531 +CH2_1A1 -38.8917442758 +CH2_3B1 -38.9320398031 +CH3 -39.5728452023 +CH3Cl -499.147538456 +CH4 -40.2132149128 +CN -92.2179193957 +CO -112.780014938 +CO2 -187.706597478 +CS -435.352385868 +Cl -459.479836512 +Cl2 -918.998334741 +ClF -558.900122361 +ClO -534.296487509 +F -99.4009352589 +F2 -198.754873468 +H -0.499809811302 +H2CO -113.911797007 +H2O -76.0567455313 +H2O2 -150.836094251 +H2S -398.712782062 +H3COH -115.088921072 +H3CSH -437.756243637 +HCN -92.9082451344 +HCO -113.286702635 +HCl -460.106681304 +HF -100.057890899 +HOCl -534.918793658 +Li -7.43267885824 +Li2 -14.8715841772 +LiF -106.980120380 +LiH -7.98664775728 +Mg -199.613347406 +N -54.3973578376 +N2 -108.983253708 +N2H4 -111.223609225 +NH -54.9732793879 +NH2 -55.5806435313 +NH3 -56.2173595670 +NO -129.288918187 +Na -161.857995939 +Na2 -323.714559865 +NaCl -621.453539083 +O -74.8056444139 +O2 -149.652797894 +OH -75.4141840338 +P -340.715983797 +P2 -681.489576996 +PH2 -341.881329608 +PH3 -342.487162587 +S -397.503612308 +S2 -795.081006697 +SO -472.384509583 +SO2 -547.285618713 +Si -288.852151488 +Si2 -577.773725037 +Si2H6 -581.370850734 +SiH2_1A1 -290.030181359 +SiH2_3B1 -290.021645441 +SiH3 -290.638696702 +SiH4 -291.260546456 +SiO -363.838708411 diff --git a/Big_data/Mixed_core/vtz/data_LDA_vtz b/Big_data/Mixed_core/vtz/data_LDA_vtz new file mode 100644 index 0000000..b5e580b --- /dev/null +++ b/Big_data/Mixed_core/vtz/data_LDA_vtz @@ -0,0 +1,68 @@ +Be -0.0327989598 -0.0327989598 +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 +CH -0.0414726030 -0.0113089160 +CH2_1A1 -0.0429234590 -0.0139175032 +CH2_3B1 -0.0407741586 -0.0120329904 +CH3 -0.0431000736 -0.0152105043 +CH3Cl -0.3170219303 -0.0492907271 +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 +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 +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 +SiH2_3B1 NaN NaN +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 new file mode 100644 index 0000000..00a863e --- /dev/null +++ b/Big_data/Mixed_core/vtz/data_PBE_vtz @@ -0,0 +1,68 @@ +Be -0.0325306569 -0.0325306569 +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 +CH -0.0429427220 -0.0097237689 +CH2_1A1 -0.0444852842 -0.0123189367 +CH2_3B1 -0.0421091779 -0.0102436051 +CH3 -0.0443770562 -0.0134047565 +CH3Cl -0.3861816724 -0.0451000521 +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 +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 +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 +SiH2_3B1 NaN NaN +SiH3 -0.2872501484 -0.0089573078 +SiH4 -0.2879162508 -0.0109089799 +SiO -0.3542920898 -0.0366347108