From 931f52181651c90b8eafd212dc1d2577e08e6969 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 4 Apr 2019 09:13:41 +0200 Subject: [PATCH] added data DFT for avdz avtz --- Big_data/Mixed_core/avdz/data_LDA_avdz | 68 ++++++++++++++++++++++++++ Big_data/Mixed_core/avdz/data_PBE_avdz | 68 ++++++++++++++++++++++++++ Big_data/Mixed_core/avtz/data_LDA_avtz | 68 ++++++++++++++++++++++++++ Big_data/Mixed_core/avtz/data_PBE_avtz | 68 ++++++++++++++++++++++++++ 4 files changed, 272 insertions(+) create mode 100644 Big_data/Mixed_core/avdz/data_LDA_avdz create mode 100644 Big_data/Mixed_core/avdz/data_PBE_avdz create mode 100644 Big_data/Mixed_core/avtz/data_LDA_avtz create mode 100644 Big_data/Mixed_core/avtz/data_PBE_avtz diff --git a/Big_data/Mixed_core/avdz/data_LDA_avdz b/Big_data/Mixed_core/avdz/data_LDA_avdz new file mode 100644 index 0000000..53f1d24 --- /dev/null +++ b/Big_data/Mixed_core/avdz/data_LDA_avdz @@ -0,0 +1,68 @@ +Be -0.0409505664 -0.0409505664 +BeH -0.0441650015 -0.0441650015 +C -0.0586510391 -0.0175604631 +C2H2 -0.1404666457 -0.0613522098 +C2H4 -0.1465191150 -0.0674964936 +C2H6 -0.1533739834 -0.0747820570 +CH -0.0652336324 -0.0249798717 +CH2_1A1 -0.0709010312 -0.0311620162 +CH2_3B1 -0.0675839923 -0.0275516155 +CH3 -0.0744335136 -0.0349007445 +CH3Cl -0.3985990895 -0.0945335281 +CH4 -0.0796712292 -0.0404548817 +CN -0.1431716245 -0.0624800757 +CO -0.1591348700 -0.0780269531 +CO2 -0.2553679228 -0.1338751830 +CS -0.3687817170 -0.0666043575 +Cl -0.3198344649 -0.0538326715 +Cl2 -0.6453363196 -0.1146544094 +ClF -0.4303882260 -0.1240774620 +ClO -0.4141096224 -0.1077844358 +F -0.1069631387 -0.0651406712 +F2 -0.2182380615 -0.1351575493 +H -0.0000000000 0.0000000000 +H2CO -0.1672426350 -0.0868001734 +H2O -0.1025975528 -0.0614307725 +H2O2 -0.1967287984 -0.1143799655 +H2S -0.3085397886 -0.0476833191 +H3COH -0.1753112433 -0.0951639252 +H3CSH -0.3827293701 -0.0824822670 +HCN -0.1489863536 -0.0688063450 +HCO -0.1622441405 -0.0814407178 +HCl -0.3245829419 -0.0597005137 +HF -0.1144934060 -0.0729212984 +HOCl -0.4195923016 -0.1135732956 +Li -0.0364391521 -0.0364391521 +Li2 -0.0738434748 -0.0738434748 +LiF -0.1447161446 -0.1031261050 +LiH -0.0366804853 -0.0366804853 +Mg -0.2526270461 -0.2108258385 +N -0.0686452293 -0.0265407097 +N2 -0.1587026067 -0.0771897145 +N2H4 -0.1746357021 -0.0938393713 +NH -0.0771141815 -0.0358266616 +NH2 -0.0844018494 -0.0437110598 +NH3 -0.0905633692 -0.0502214297 +NO -0.1713821997 -0.0894010379 +Na -0.2474881495 -0.2052351517 +Na2 -0.4940633562 -0.4095757745 +NaCl -0.5732567769 -0.2658164251 +O -0.0880853664 -0.0460236800 +O2 -0.1849611710 -0.1021788691 +OH -0.0959427080 -0.0544777645 +P -0.2800174034 -0.0193794325 +P2 -0.5773377347 -0.0590465793 +PH2 -0.2909033648 -0.0325419499 +PH3 -0.2946108638 -0.0375553667 +S -0.2993314578 -0.0360159067 +S2 -0.6073627833 -0.0826068367 +SO -0.3941724525 -0.0916863345 +SO2 -0.4913784017 -0.1506578982 +Si -0.2700486075 -0.0124161527 +Si2 -0.5467746015 -0.0333506338 +Si2H6 -0.5637630765 -0.0565136569 +SiH2_1A1 -0.2733515371 -0.0196519313 +SiH2_3B1 -0.2710982112 -0.0174191051 +SiH3 -0.2791800736 -0.0250056651 +SiH4 -0.2832261904 -0.0301572610 +SiO -0.3691666475 -0.0722590958 diff --git a/Big_data/Mixed_core/avdz/data_PBE_avdz b/Big_data/Mixed_core/avdz/data_PBE_avdz new file mode 100644 index 0000000..358a21c --- /dev/null +++ b/Big_data/Mixed_core/avdz/data_PBE_avdz @@ -0,0 +1,68 @@ +Be -0.0372345455 -0.0372345455 +BeH -0.0404060129 -0.0404060129 +C -0.0547442699 -0.0147534884 +C2H2 -0.1405735918 -0.0630632296 +C2H4 -0.1459010235 -0.0685398886 +C2H6 -0.1519617432 -0.0749610137 +CH -0.0628181456 -0.0236205078 +CH2_1A1 -0.0694856274 -0.0307240297 +CH2_3B1 -0.0650724733 -0.0258848938 +CH3 -0.0729807843 -0.0342843207 +CH3Cl -0.4643582506 -0.0953825983 +CH4 -0.0787299152 -0.0402916691 +CN -0.1452099609 -0.0658303163 +CO -0.1666106284 -0.0863601264 +CO2 -0.2715122817 -0.1504944363 +CS -0.4274124483 -0.0661010976 +Cl -0.3844812130 -0.0529952329 +Cl2 -0.7778210943 -0.1158689119 +ClF -0.5094133081 -0.1373925864 +ClO -0.4864293472 -0.1142045585 +F -0.1180753177 -0.0761651128 +F2 -0.2434742899 -0.1601259727 +H 0.0000000000 0.0000000000 +H2CO -0.1745949640 -0.0948369391 +H2O -0.1097614542 -0.0686530678 +H2O2 -0.2106731676 -0.1282423568 +H2S -0.3669633598 -0.0457687093 +H3COH -0.1820968899 -0.1026751729 +H3CSH -0.4409209362 -0.0812177572 +HCN -0.1522728932 -0.0730777669 +HCO -0.1690706435 -0.0890875451 +HCl -0.3905243218 -0.0599218237 +HF -0.1276841958 -0.0862848463 +HOCl -0.4927979967 -0.1210424070 +Li -0.0330611742 -0.0330611742 +Li2 -0.0668968536 -0.0668968536 +LiF -0.1562845488 -0.1149531952 +LiH -0.0340821170 -0.0340821170 +Mg -0.2892676595 -0.2605516837 +N -0.0656099407 -0.0230740497 +N2 -0.1655270907 -0.0845164698 +N2H4 -0.1799898373 -0.0998264741 +NH -0.0765436457 -0.0352854286 +NH2 -0.0856535046 -0.0451889704 +NH3 -0.0930645889 -0.0530025641 +NO -0.1808552442 -0.0990248821 +Na -0.2783456199 -0.2495398480 +Na2 -0.5565458665 -0.4987130011 +NaCl -0.6704395802 -0.3107470600 +O -0.0913095099 -0.0488051103 +O2 -0.1969639043 -0.1139501393 +OH -0.1014704640 -0.0599124592 +P -0.3297011799 -0.0149567780 +P2 -0.6826923729 -0.0555191715 +PH2 -0.3421218561 -0.0291597731 +PH3 -0.3463591312 -0.0343769099 +S -0.3556326868 -0.0325248072 +S2 -0.7240220549 -0.0794812009 +SO -0.4592730781 -0.0966709187 +SO2 -0.5673833435 -0.1660129849 +Si -0.3152638734 -0.0092168832 +Si2 -0.6393847604 -0.0286119459 +Si2H6 -0.6565482603 -0.0502699499 +SiH2_1A1 -0.3198519862 -0.0167601630 +SiH2_3B1 -0.3173457230 -0.0143539571 +SiH3 -0.3250161614 -0.0215254604 +SiH4 -0.3292372966 -0.0265220634 +SiO -0.4235834216 -0.0774589801 diff --git a/Big_data/Mixed_core/avtz/data_LDA_avtz b/Big_data/Mixed_core/avtz/data_LDA_avtz new file mode 100644 index 0000000..b66d38a --- /dev/null +++ b/Big_data/Mixed_core/avtz/data_LDA_avtz @@ -0,0 +1,68 @@ +Be -0.0321502553 -0.0321502553 +BeH -0.0284116222 -0.0284116222 +C -0.0392456538 -0.0077510680 +C2H2 -0.0796471181 -0.0265348184 +C2H4 -0.0809767629 -0.0285547778 +C2H6 -0.0821403353 -0.0307641748 +CH -0.0390703966 -0.0105832090 +CH2_1A1 -0.0401104442 -0.0130155235 +CH2_3B1 -0.0383116115 -0.0112591760 +CH3 -0.0406976045 -0.0142826396 +CH3Cl -0.3089495764 -0.0451154140 +CH4 -0.0421675056 -0.0163727247 +CN -0.0854940166 -0.0288795893 +CO -0.0950170830 -0.0378277748 +CO2 -0.1497371720 -0.0654699668 +CS -0.2988937061 -0.0329195589 +Cl -0.2684479201 -0.0282075541 +Cl2 -0.5378650025 -0.0596650744 +ClF -0.3329511275 -0.0637281213 +ClO -0.3241170753 -0.0548807536 +F -0.0643087138 -0.0326644686 +F2 -0.1288208088 -0.0677947941 +H -0.0000000000 0.0000000000 +H2CO -0.0963487669 -0.0407578724 +H2O -0.0583976003 -0.0292004501 +H2O2 -0.1137021282 -0.0551278953 +H2S -0.2582693458 -0.0228473187 +H3COH -0.0981795843 -0.0434018812 +H3CSH -0.2985172306 -0.0376259838 +HCN -0.0862209099 -0.0314633652 +HCO -0.0950609596 -0.0386826517 +HCl -0.2687189803 -0.0303272803 +HF -0.0664615939 -0.0361423019 +HOCl -0.3244799762 -0.0563727853 +Li -0.0251852251 -0.0251852251 +Li2 -0.0499714645 -0.0499714645 +LiF -0.0917031801 -0.0606591429 +LiH -0.0255835569 -0.0255835569 +Mg -0.2368740729 -0.1955204014 +N -0.0438557892 -0.0119290626 +N2 -0.0930753474 -0.0362281876 +N2H4 -0.0968444108 -0.0419310952 +NH -0.0456854320 -0.0159805932 +NH2 -0.0477151682 -0.0193276508 +NH3 -0.0495199098 -0.0220485735 +NO -0.1014334418 -0.0431602639 +Na -0.2348487780 -0.1935053153 +Na2 -0.4667089389 -0.3840871523 +NaCl -0.5044491727 -0.2240190449 +O -0.0543202627 -0.0224443335 +O2 -0.1094059609 -0.0499627025 +OH -0.0564403855 -0.0261782279 +P -0.2440406570 -0.0094509056 +P2 -0.4941795708 -0.0296196210 +PH2 -0.2453241132 -0.0144157815 +PH3 -0.2449776749 -0.0162368396 +S -0.2575464470 -0.0185120678 +S2 -0.5171268385 -0.0428611109 +SO -0.3130657184 -0.0461394244 +SO2 -0.3700065248 -0.0756748057 +Si -0.2335297838 -0.0058801605 +Si2 -0.4682851084 -0.0160688688 +Si2H6 -0.4648251300 -0.0235112154 +SiH2_1A1 -0.2287199092 -0.0078336029 +SiH2_3B1 -0.2277942755 -0.0068006336 +SiH3 -0.2329980402 -0.0101173827 +SiH4 -0.2325640572 -0.0120730596 +SiO -0.2910617140 -0.0355411504 diff --git a/Big_data/Mixed_core/avtz/data_PBE_avtz b/Big_data/Mixed_core/avtz/data_PBE_avtz new file mode 100644 index 0000000..e5664d0 --- /dev/null +++ b/Big_data/Mixed_core/avtz/data_PBE_avtz @@ -0,0 +1,68 @@ +Be -0.0320573718 -0.0320573718 +BeH -0.0281723764 -0.0281723764 +C -0.0405422502 -0.0061625122 +C2H2 -0.0833329076 -0.0241393131 +C2H4 -0.0840266418 -0.0258044415 +C2H6 -0.0846286841 -0.0275599045 +CH -0.0407948294 -0.0091488521 +CH2_1A1 -0.0417144760 -0.0115672185 +CH2_3B1 -0.0396624910 -0.0096303970 +CH3 -0.0419205975 -0.0126292737 +CH3Cl -0.3784983303 -0.0413142058 +CH4 -0.0432114249 -0.0146168496 +CN -0.0914951276 -0.0268502278 +CO -0.1038865766 -0.0368927446 +CO2 -0.1649297888 -0.0643030912 +CS -0.3636006389 -0.0297187993 +Cl -0.3361089838 -0.0256699803 +Cl2 -0.6743564270 -0.0551672380 +ClF -0.4105445334 -0.0628058601 +ClO -0.3981552294 -0.0521572752 +F -0.0730811873 -0.0335664247 +F2 -0.1481115147 -0.0706259598 +H 0.0000000000 0.0000000000 +H2CO -0.1044662636 -0.0393050133 +H2O -0.0644337298 -0.0286515089 +H2O2 -0.1259344895 -0.0542300406 +H2S -0.3204084169 -0.0202377979 +H3COH -0.1056230350 -0.0414262648 +H3CSH -0.3621295394 -0.0336020593 +HCN -0.0921361372 -0.0294350418 +HCO -0.1033771817 -0.0373460574 +HCl -0.3367585008 -0.0279301873 +HF -0.0758765865 -0.0373640010 +HOCl -0.3989539128 -0.0537499528 +Li -0.0238156628 -0.0238156628 +Li2 -0.0472223492 -0.0472223492 +LiF -0.0997978050 -0.0607845836 +LiH -0.0242847945 -0.0242847945 +Mg -0.2776608650 -0.2475410542 +N -0.0461246266 -0.0097621530 +N2 -0.1012630961 -0.0346545035 +N2H4 -0.1038948362 -0.0392185778 +NH -0.0487174549 -0.0141828023 +NH2 -0.0510251858 -0.0177431368 +NH3 -0.0528564359 -0.0205258276 +NO -0.1115830761 -0.0418752720 +Na -0.2689528058 -0.2392072486 +Na2 -0.5357733952 -0.4759111460 +NaCl -0.6066347287 -0.2672583318 +O -0.0592346917 -0.0212483373 +O2 -0.1212165242 -0.0487190766 +OH -0.0621246049 -0.0254246615 +P -0.3003840173 -0.0070828756 +P2 -0.6081227260 -0.0257378220 +PH2 -0.3020683078 -0.0120870715 +PH3 -0.3017989530 -0.0138435452 +S -0.3190459401 -0.0156932035 +S2 -0.6412296085 -0.0380235351 +SO -0.3812121410 -0.0433730822 +SO2 -0.4455058727 -0.0735368322 +Si -0.2845219742 -0.0043048384 +Si2 -0.5704984287 -0.0130099308 +Si2H6 -0.5671370041 -0.0197413340 +SiH2_1A1 -0.2805600759 -0.0064135766 +SiH2_3B1 -0.2796766519 -0.0053801218 +SiH3 -0.2842803458 -0.0082871468 +SiH4 -0.2837394366 -0.0100841009 +SiO -0.3486613988 -0.0338089579