From eeeecd7bff3d95071345126098019addacd36a95 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 5 Mar 2019 14:02:54 +0100 Subject: [PATCH] added data_HF_PBE_VDZ data_HF_PBE_VTZ --- Data/data_last/data_HF_PBE_VDZ | 67 ++++++++++++++++++++++++++++++++++ Data/data_last/data_HF_PBE_VTZ | 67 ++++++++++++++++++++++++++++++++++ 2 files changed, 134 insertions(+) create mode 100644 Data/data_last/data_HF_PBE_VDZ create mode 100644 Data/data_last/data_HF_PBE_VTZ diff --git a/Data/data_last/data_HF_PBE_VDZ b/Data/data_last/data_HF_PBE_VDZ new file mode 100644 index 0000000..5aa8290 --- /dev/null +++ b/Data/data_last/data_HF_PBE_VDZ @@ -0,0 +1,67 @@ +Be -0.0351824769 -0.0351824769 +BeH -0.0388552485 -0.0388552485 +C -0.0510699993 -0.0144533400 +C2H2 -0.1344183101 -0.0675638139 +C2H4 -0.1399273614 -0.0730814403 +C2H6 -0.1468790719 -0.0804449107 +CH -0.0589419464 -0.0233342305 +CH2_1A1 -0.0656398423 -0.0306757907 +CH2_3B1 -0.0620543871 -0.0277657984 +CH3 -0.0697891625 -0.0362591260 +CH3Cl -0.4485264458 -0.1036385807 +CH4 -0.0756296302 -0.0424862838 +CN -0.1385480264 -0.0707897903 +CO -0.1602621525 -0.0933056287 +CO2 -0.2643184625 -0.1670455340 +CS -0.4107390525 -0.0716905402 +Cl -0.3708024335 -0.0585953320 +Cl2 -0.7514903638 -0.1274856510 +ClF -0.4945350455 -0.1518779879 +ClO -0.4711260728 -0.1265451192 +F -0.1143711298 -0.0830217868 +F2 -0.2359173340 -0.1734896386 +H -0.0000000000 -0.0000000000 +H2CO -0.1684756864 -0.1027231252 +H2O -0.1067167252 -0.0747335797 +H2O2 -0.2043054457 -0.1391092366 +H2S -0.3540431607 -0.0505609518 +H3COH -0.1768437028 -0.1115816962 +H3CSH -0.4263637821 -0.0894675170 +HCN -0.1462686680 -0.0790805922 +HCO -0.1630027055 -0.0970216145 +HCl -0.3774160940 -0.0660672543 +HF -0.1244695758 -0.0943850257 +HOCl -0.4778474503 -0.1335191469 +Li -0.0318454142 -0.0318454142 +Li2 -0.0643723698 -0.0643723698 +LiF -0.1572266491 -0.1276083855 +LiH -0.0353611396 -0.0353611396 +N -0.0623457321 -0.0258308960 +N2 -0.1586700147 -0.0911472889 +N2H4 -0.1745072025 -0.1080684279 +NH -0.0731075734 -0.0382103764 +NH2 -0.0824285826 -0.0486040045 +NH3 -0.0901902394 -0.0572180231 +NO -0.1743177099 -0.1080944944 +Na -0.2639030394 -0.2425096682 +Na2 -0.5280585959 -0.4852331031 +NaCl -0.6450010959 -0.3125646411 +O -0.0875538843 -0.0532912239 +O2 -0.1904575335 -0.1257327374 +OH -0.0979824163 -0.0650116899 +P -0.3161047916 -0.0187694807 +P2 -0.6555656358 -0.0623096806 +PH2 -0.3280651835 -0.0320186973 +PH3 -0.3325322133 -0.0370250027 +S -0.3421827385 -0.0372489868 +S2 -0.6990817187 -0.0909995086 +SO -0.4453029862 -0.1094720831 +SO2 -0.5522375300 -0.1857071241 +Si -0.3008543507 -0.0110516771 +Si2 -0.6102306083 -0.0319612048 +Si2H6 -0.6319233510 -0.0559685019 +SiH2_1A1 -0.3097315922 -0.0206615293 +SiH2_3B1 -0.3075640871 -0.0186005082 +SiH3 -0.3124534206 -0.0240028762 +SiH4 -0.3162563540 -0.0283827202 +SiO -0.4069844592 -0.0856282403 diff --git a/Data/data_last/data_HF_PBE_VTZ b/Data/data_last/data_HF_PBE_VTZ new file mode 100644 index 0000000..245666b --- /dev/null +++ b/Data/data_last/data_HF_PBE_VTZ @@ -0,0 +1,67 @@ +Be -0.0309013145 -0.0309013145 +BeH -0.0316145298 -0.0316145298 +C -0.0388318069 -0.0058093026 +C2H2 -0.0841433373 -0.0288145534 +C2H4 -0.0853005505 -0.0303930538 +C2H6 -0.0868997115 -0.0329843501 +CH -0.0402553268 -0.0094436443 +CH2_1A1 -0.0416215816 -0.0121960779 +CH2_3B1 -0.0400487383 -0.0112288690 +CH3 -0.0420020051 -0.0144710206 +CH3Cl -0.3786142475 -0.0587420085 +CH4 -0.0435011721 -0.0167776028 +CN -0.0914796470 -0.0314282185 +CO -0.1038539029 -0.0433064613 +CO2 -0.1669683487 -0.0784895606 +CS -0.3514493393 -0.0347198279 +Cl -0.3237107885 -0.0298858717 +Cl2 -0.6522350554 -0.0658393670 +ClF -0.3994321930 -0.0754836273 +ClO -0.3867460827 -0.0624324718 +F -0.0713938032 -0.0401959589 +F2 -0.1460663779 -0.0841128482 +H -0.0000000000 -0.0000000000 +H2CO -0.1044833782 -0.0464142887 +H2O -0.0636792211 -0.0337671305 +H2O2 -0.1255397322 -0.0643254235 +H2S -0.3095110467 -0.0239962921 +H3COH -0.1066215516 -0.0494837706 +H3CSH -0.3632931262 -0.0508029468 +HCN -0.0928207149 -0.0348039198 +HCO -0.1034237474 -0.0443018901 +HCl -0.3257738564 -0.0330445149 +HF -0.0752834856 -0.0453414914 +HOCl -0.3894116470 -0.0656637295 +Li -0.0225237049 -0.0225237049 +Li2 -0.0448198458 -0.0448198458 +LiF -0.0985037289 -0.0686593706 +LiH -0.0235029139 -0.0235029139 +N -0.0445627146 -0.0104296557 +N2 -0.1011462516 -0.0407087568 +N2H4 -0.1053731046 -0.0466299131 +NH -0.0478115931 -0.0162306735 +NH2 -0.0506238211 -0.0205113613 +NH3 -0.0527749537 -0.0239861847 +NO -0.1109873352 -0.0496761305 +Na -0.2536086727 -0.2322098149 +Na2 -0.5055206591 -0.4626627797 +NaCl -0.5811598636 -0.2674783267 +O -0.0573115436 -0.0247399600 +O2 -0.1205776161 -0.0586978077 +OH -0.0608209062 -0.0297629324 +P -0.2877659514 -0.0094359270 +P2 -0.5850301932 -0.0310107188 +PH2 -0.2909868780 -0.0146753790 +PH3 -0.2918527102 -0.0166357731 +S -0.3061745192 -0.0185087225 +S2 -0.6188515627 -0.0465024715 +SO -0.3701804163 -0.0532459114 +SO2 -0.4367558167 -0.0908922895 +Si -0.2716784652 -0.0054618884 +Si2 -0.5457046182 -0.0155506589 +Si2H6 -0.5493713365 -0.0254708747 +SiH2_1A1 -0.2736718366 -0.0089820201 +SiH2_3B1 -0.2728468508 -0.0083782513 +SiH3 -0.2738183016 -0.0104917213 +SiH4 -0.2742005187 -0.0122163017 +SiO -0.3369993833 -0.0409579691