From 444e9b8fc8866d73d061cb2a207bf650fa0925c9 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 13 Mar 2019 12:31:31 +0100 Subject: [PATCH] new data --- Data/data_last/G2_CIPSI_VTZ_PBE.dat | 108 ++++++++++---------- Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat | 108 ++++++++++---------- Data/data_last/data_HF_PBE_VTZ | 52 ---------- 3 files changed, 108 insertions(+), 160 deletions(-) diff --git a/Data/data_last/G2_CIPSI_VTZ_PBE.dat b/Data/data_last/G2_CIPSI_VTZ_PBE.dat index 78ee4ec..f2cea55 100644 --- a/Data/data_last/G2_CIPSI_VTZ_PBE.dat +++ b/Data/data_last/G2_CIPSI_VTZ_PBE.dat @@ -11,57 +11,57 @@ CH3 -39.8035185851 CH3Cl -499.935554073 CH4 -40.4821351121 CN -92.661409947 -CO -113.248150397 -CO2 -188.433008783 -CS -435.798660593 -Cl -459.839517819 -Cl2 -919.596187519 -ClF -559.732604949 -ClO -535.087657509 -F -99.9441923985 -F2 -199.949815535 -H -0.899242003 -H2CO -114.721689223 -H2O -76.7193889627 -H2O2 -151.429992593 -H2S -399.007896793 -H3COH -115.697193678 -H3CSH -438.315519288 -HCN -93.27659274 -HCO -113.68378145 -HCl -460.442752878 -HF -100.443213138 -HOCl -535.459926641 -Li -7.5097478011 -Li2 -15.0566138622 -LiF -107.404218842 -LiH -8.3462258067 -N -54.8241980767 -N2 -109.482018192 -N2H4 -111.801145942 -NH -55.5043413849 -NH2 -56.1573897962 -NH3 -56.5665419149 -NO -129.811334745 -Na -161.973254087 -Na2 -323.872550077 -NaCl -622.017036866 -O -75.2998492064 -O2 -150.205925846 -OH -75.7134191556 -P -341.211210757 -P2 -682.202926687 -PH2 -342.080309945 -PH3 -342.716114475 -S -397.698952676 -S2 -795.508610836 -SO -472.909730309 -SO2 -548.071027089 -Si -288.957370904 -Si2 -578.001941074 -Si2H6 -581.742063925 -SiH2_1A1 -290.216190555 -SiH2_3B1 -290.240797822 -SiH3 -290.888161662 -SiH4 -291.543559415 -SiO -364.301721795 +CO -113.260524653 +CO2 -188.496123229 +CS -436.046256029 +Cl -459.996260259 +Cl2 -920.081454225 +ClF -559.780587803 +ClO -535.122954253 +F -99.6918754132 +F2 -199.443646858 +H -0.49980981 +H2CO -114.439426518 +H2O -76.3963221011 +H2O2 -151.484138522 +H2S -399.246014037 +H3COH -115.657748852 +H3CSH -438.532746035 +HCN -93.3694134549 +HCO -113.787205197 +HCl -460.664043356 +HF -100.414013246 +HOCl -535.785659067 +Li -7.4685922849 +Li2 -14.9758939758 +LiF -107.377182839 +LiH -8.0602176739 +N -54.5592497446 +N2 -109.476542892 +N2H4 -111.799897495 +NH -55.1888598531 +NH2 -55.8447204911 +NH3 -56.5264961537 +NO -129.829501365 +Na -162.123439013 +Na2 -324.274646989 +NaCl -622.272422874 +O -75.0313868936 +O2 -150.251219976 +OH -75.6989565762 +P -341.109565061 +P2 -682.398545233 +PH2 -342.348773118 +PH3 -342.98544348 +S -397.960307349 +S2 -796.082642553 +SO -473.181406996 +SO2 -548.409279177 +Si -289.205546455 +Si2 -578.524142778 +Si2H6 -582.246872547 +SiH2_1A1 -290.445299677 +SiH2_3B1 -290.412498421 +SiH3 -291.060833712 +SiH4 -291.712386829 +SiO -364.533348073 diff --git a/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat b/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat index fc8e254..b9fbbc2 100644 --- a/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat +++ b/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat @@ -11,57 +11,57 @@ CH3 -39.7759876006 CH3Cl -499.615421254 CH4 -40.4554115428 CN -92.6013585185 -CO -113.188098969 -CO2 -188.372461341 -CS -435.738113151 -Cl -459.751039031 -Cl2 -919.507708731 -ClF -559.415875438 -ClO -534.770927998 -F -99.6503674817 -F2 -199.363419847 -H -0.5752934373 -H2CO -114.397375612 -H2O -76.3950753518 -H2O2 -151.398794749 -H2S -398.976698949 -H3COH -115.635240148 -H3CSH -438.253565758 -HCN -93.27659274 -HCO -113.68378145 -HCl -460.384683789 -HF -100.385144049 -HOCl -535.430014551 -Li -7.4798357105 -Li2 -14.9953995535 -LiF -107.343004533 -LiH -8.0607110521 -N -54.5386833221 -N2 -109.424880411 -N2H4 -111.744008161 -NH -55.1918512053 -NH2 -55.8448996168 -NH3 -56.5085251198 -NO -129.75331795 -Na -161.91413223 -Na2 -323.81342822 -NaCl -621.724307525 -O -75.0071198649 -O2 -150.175983851 -OH -75.6834771614 -P -340.887462839 -P2 -681.879178769 -PH2 -342.080309945 -PH3 -342.716114475 -S -397.698952676 -S2 -795.508610836 -SO -472.879885951 -SO2 -548.041182731 -Si -288.957370904 -Si2 -578.001941074 -Si2H6 -581.707930866 -SiH2_1A1 -290.182057496 -SiH2_3B1 -290.180360327 -SiH3 -290.827724167 -SiH4 -291.484816223 -SiO -364.242978603 +CO -113.199977211 +CO2 -188.407644441 +CS -435.729526518 +Cl -459.702435342 +Cl2 -919.495058537 +ClF -559.456639237 +ClO -534.798640642 +F -99.6606775689 +F2 -199.381693328 +H -0.49980981 +H2CO -114.381357429 +H2O -76.3664100105 +H2O2 -151.422924214 +H2S -398.960499282 +H3COH -115.600611071 +H3CSH -438.220255855 +HCN -93.3113966598 +HCO -113.72808334 +HCl -460.371314015 +HF -100.384071251 +HOCl -535.461911149 +Li -7.4685922849 +Li2 -14.9758939758 +LiF -107.347338481 +LiH -8.0602176739 +N -54.5251166857 +N2 -109.416105397 +N2H4 -111.741154303 +NH -55.1572789335 +NH2 -55.8146080313 +NH3 -56.4977073847 +NO -129.76819016 +Na -162.102040155 +Na2 -324.23178911 +NaCl -621.958741337 +O -74.99881531 +O2 -150.189340168 +OH -75.6678986024 +P -340.831235037 +P2 -681.844525759 +PH2 -342.072461619 +PH3 -342.710226543 +S -397.672641552 +S2 -795.510293462 +SO -472.864472491 +SO2 -548.063415649 +Si -288.939329878 +Si2 -577.993988819 +Si2H6 -581.722972085 +SiH2_1A1 -290.18060986 +SiH2_3B1 -290.148029821 +SiH3 -290.797507131 +SiH4 -291.450402612 +SiO -364.237306659 diff --git a/Data/data_last/data_HF_PBE_VTZ b/Data/data_last/data_HF_PBE_VTZ index 8f74494..b742928 100644 --- a/Data/data_last/data_HF_PBE_VTZ +++ b/Data/data_last/data_HF_PBE_VTZ @@ -11,109 +11,57 @@ CH3 -0.0420020051 -0.0144710206 CH3Cl -0.3698850729 -0.0497522536 CH4 -0.0435011721 -0.0167776028 CN -0.0914796470 -0.0314282185 -CN -0.0914796470 -0.0314282185 -CO -0.1038539029 -0.0433064613 CO -0.1038539029 -0.0433064613 CO2 -0.1669683487 -0.0784895606 -CO2 -0.1669683487 -0.0784895606 -CS -0.3514493393 -0.0347198279 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 -ClO -0.3867460827 -0.0624324718 -F -0.0713938032 -0.0401959589 F -0.0713938032 -0.0401959589 F2 -0.1460663779 -0.0841128482 -F2 -0.1460663779 -0.0841128482 -H -0.0000000000 -0.0000000000 H -0.0000000000 -0.0000000000 H2CO -0.1044833782 -0.0464142887 -H2CO -0.1044833782 -0.0464142887 -H2O -0.0636792211 -0.0337671305 H2O -0.0636792211 -0.0337671305 H2O2 -0.1255397322 -0.0643254235 -H2O2 -0.1255397322 -0.0643254235 H2S -0.3095110467 -0.0239962921 -H2S -0.3095110467 -0.0239962921 -H3COH -0.1066215516 -0.0494837706 H3COH -0.1066215516 -0.0494837706 H3CSH -0.3632931249 -0.0508029453 -H3CSH -0.3632931262 -0.0508029468 -HCN -0.0928207149 -0.0348039198 HCN -0.0928207149 -0.0348039198 HCO -0.1034237474 -0.0443018901 -HCO -0.1034237474 -0.0443018901 -HCl -0.3257738564 -0.0330445149 HCl -0.3257738564 -0.0330445149 HF -0.0752834856 -0.0453414914 -HF -0.0752834856 -0.0453414914 -HOCl -0.3894116470 -0.0656637295 HOCl -0.3894116470 -0.0656637295 Li -0.0225237049 -0.0225237049 -Li -0.0225237049 -0.0225237049 -Li2 -0.0448198458 -0.0448198458 Li2 -0.0448198458 -0.0448198458 LiF -0.0985037289 -0.0686593706 -LiF -0.0985037289 -0.0686593706 -LiH -0.0235029139 -0.0235029139 LiH -0.0235029139 -0.0235029139 N -0.0445627146 -0.0104296557 -N -0.0445627146 -0.0104296557 -N2 -0.1011462516 -0.0407087568 N2 -0.1011462516 -0.0407087568 N2H4 -0.1053731046 -0.0466299131 -N2H4 -0.1053731046 -0.0466299131 -NH -0.0478115931 -0.0162306735 NH -0.0478115931 -0.0162306735 NH2 -0.0506238211 -0.0205113613 -NH2 -0.0506238211 -0.0205113613 -NH3 -0.0527749537 -0.0239861847 NH3 -0.0527749537 -0.0239861847 NO -0.1109873352 -0.0496761305 -NO -0.1109873352 -0.0496761305 -Na -0.2536086727 -0.2322098149 Na -0.2536086727 -0.2322098149 Na2 -0.5055206591 -0.4626627797 -Na2 -0.5055206591 -0.4626627797 -NaCl -0.5811598636 -0.2674783267 NaCl -0.5811598636 -0.2674783267 O -0.0573115436 -0.0247399600 -O -0.0573115436 -0.0247399600 -O2 -0.1205776161 -0.0586978077 O2 -0.1205776161 -0.0586978077 OH -0.0608209062 -0.0297629324 -OH -0.0608209062 -0.0297629324 -P -0.2877659514 -0.0094359270 P -0.2877659514 -0.0094359270 P2 -0.5850301932 -0.0310107188 -P2 -0.5850301932 -0.0310107188 -PH2 -0.2909868780 -0.0146753790 PH2 -0.2909868780 -0.0146753790 PH3 -0.2918527102 -0.0166357731 -PH3 -0.2918527102 -0.0166357731 -S -0.3061745192 -0.0185087225 S -0.3061745192 -0.0185087225 S2 -0.6188515627 -0.0465024715 -S2 -0.6188515627 -0.0465024715 -SO -0.3701804163 -0.0532459114 SO -0.3701804163 -0.0532459114 SO2 -0.4367558167 -0.0908922895 -SO2 -0.4367558167 -0.0908922895 -Si -0.2716784652 -0.0054618884 Si -0.2716784652 -0.0054618884 Si2 -0.5457046182 -0.0155506589 -Si2 -0.5457046182 -0.0155506589 -Si2H6 -0.5493713365 -0.0254708747 Si2H6 -0.5493713365 -0.0254708747 SiH2_1A1 -0.2736718366 -0.0089820201 -SiH2_1A1 -0.2736718366 -0.0089820201 -SiH2_3B1 -0.2728468508 -0.0083782513 SiH2_3B1 -0.2728468508 -0.0083782513 SiH3 -0.2738183016 -0.0104917213 -SiH3 -0.2738183016 -0.0104917213 -SiH4 -0.2742005187 -0.0122163017 SiH4 -0.2742005187 -0.0122163017 SiO -0.3369993833 -0.0409579691 -SiO -0.3369993833 -0.0409579691