From 7cd996b34309b00cbeb50d08b9049e86827a400e Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 25 Sep 2019 17:20:17 +0200 Subject: [PATCH] data GW20 --- Data/GW20.dat | 20 ++++++++++++++++++++ Data/GW20_CCSDT_def2TZVPP.dat | 20 ++++++++++++++++++++ Data/GW20_Exp.dat | 20 ++++++++++++++++++++ Data/GW20_G0W0HF_def2TZVPP.dat | 20 ++++++++++++++++++++ Data/GW20_G0W0PBE_def2QZVP.dat | 20 ++++++++++++++++++++ Data/GW20_G0W0PBE_def2SVP.dat | 20 ++++++++++++++++++++ Data/GW20_G0W0PBE_def2TZVPP.dat | 20 ++++++++++++++++++++ Data/GW20_srDFT_def2SVP.dat | 20 -------------------- 8 files changed, 140 insertions(+), 20 deletions(-) create mode 100644 Data/GW20.dat create mode 100644 Data/GW20_CCSDT_def2TZVPP.dat create mode 100644 Data/GW20_Exp.dat create mode 100644 Data/GW20_G0W0HF_def2TZVPP.dat create mode 100644 Data/GW20_G0W0PBE_def2QZVP.dat create mode 100644 Data/GW20_G0W0PBE_def2SVP.dat create mode 100644 Data/GW20_G0W0PBE_def2TZVPP.dat delete mode 100644 Data/GW20_srDFT_def2SVP.dat diff --git a/Data/GW20.dat b/Data/GW20.dat new file mode 100644 index 0000000..ab1eac8 --- /dev/null +++ b/Data/GW20.dat @@ -0,0 +1,20 @@ +He +Ne +H2 +Li2 +LiH +FH +Ar +H2O +LiF +HCl +BeO +CO +N2 +CH4 +BH3 +NH3 +BF +BN +SH2 +F2 diff --git a/Data/GW20_CCSDT_def2TZVPP.dat b/Data/GW20_CCSDT_def2TZVPP.dat new file mode 100644 index 0000000..ef3ecc5 --- /dev/null +++ b/Data/GW20_CCSDT_def2TZVPP.dat @@ -0,0 +1,20 @@ +He 24.51 +Ne 21.32 +H2 16.40 +Li2 5.27 +LiH 7.96 +FH 16.03 +Ar 15.54 +H2O 12.56 +LiF 11.32 +HCl 12.59 +BeO 9.94 +CO 14.21 +N2 15.57 +CH4 14.37 +BH3 13.28 +NH3 10.81 +BF 11.09 +BN 11.89 +SH2 10.31 +F2 15.71 diff --git a/Data/GW20_Exp.dat b/Data/GW20_Exp.dat new file mode 100644 index 0000000..2311923 --- /dev/null +++ b/Data/GW20_Exp.dat @@ -0,0 +1,20 @@ +He 24.59 +Ne 21.56 +H2 15.43 +Li2 4.73 +LiH 7.90 +FH 16.12 +Ar 15.76 +H2O 12.62 +LiF 11.30 +HCl 12.79 +BeO 10.10 +CO 14.01 +N2 15.58 +CH4 13.60 +BH3 12.03 +NH3 10.82 +BF 11.00 +BN 11.50 +SH2 10.50 +F2 15.70 diff --git a/Data/GW20_G0W0HF_def2TZVPP.dat b/Data/GW20_G0W0HF_def2TZVPP.dat new file mode 100644 index 0000000..638611e --- /dev/null +++ b/Data/GW20_G0W0HF_def2TZVPP.dat @@ -0,0 +1,20 @@ +He 24.61 +Ne 21.35 +H2 16.48 +Li2 5.29 +LiH 8.15 +FH 16.17 +Ar 15.73 +H2O 12.82 +LiF 11.31 +HCl 12.77 +BeO 9.76 +CO 15.00 +N2 17.07 +CH4 14.74 +BH3 13.64 +NH3 11.14 +BF 11.26 +BN 11.69 +SH2 10.48 +F2 16.27 diff --git a/Data/GW20_G0W0PBE_def2QZVP.dat b/Data/GW20_G0W0PBE_def2QZVP.dat new file mode 100644 index 0000000..84f4902 --- /dev/null +++ b/Data/GW20_G0W0PBE_def2QZVP.dat @@ -0,0 +1,20 @@ +He 23.48 +Ne 20.38 +H2 15.81 +Li2 4.99 +LiH 6.55 +FH 15.30 +Ar 15.13 +H2O 11.97 +LiF 9.95 +HCl 12.25 +BeO 8.62 +CO 13.57 +N2 14.89 +CH4 13.93 +BH3 12.87 +NH3 10.31 +BF 10.56 +BN 11.01 +SH2 10.03 +F2 14.96 diff --git a/Data/GW20_G0W0PBE_def2SVP.dat b/Data/GW20_G0W0PBE_def2SVP.dat new file mode 100644 index 0000000..3b06288 --- /dev/null +++ b/Data/GW20_G0W0PBE_def2SVP.dat @@ -0,0 +1,20 @@ +He -1.079565648417098E-002 -1.230438097217932E-002 +Ne -1.904261611387019E-002 -2.662409158787040E-002 +H2 -6.241639283626028E-003 -6.133830515561927E-003 +Li2 -4.944463184187682E-003 -3.401667212691632E-003 +LiH -6.722935337458653E-003 -5.304949916410806E-003 +FH -1.749174145687061E-002 -2.352224625818387E-002 +Ar -1.637181145003139E-002 -1.905357357787568E-002 +H2O -1.537767151230101E-002 -1.930159712389474E-002 +LiF -1.671231410083432E-002 -2.215479557378665E-002 +HCl -1.481427240674995E-002 -1.606885878377816E-002 +BeO -1.447745846418076E-002 -1.750821346635836E-002 +CO -1.157650838127323E-002 -1.271867428084659E-002 +N2 -1.342632005927355E-002 -1.603313882546727E-002 +CH4 -9.192564537794309E-003 -9.816614750174452E-003 +BH3 -7.726577021734582E-003 -7.718851894829288E-003 +NH3 -1.273253600259429E-002 -1.448072067152499E-002 +BF -7.392411887483745E-003 -6.832815493165529E-003 +BN -1.163596428068937E-002 -1.292968220600206E-002 +SH2 -1.295854558934124E-002 -1.322101769877296E-002 +F2 -1.857883209535273E-002 -2.509408717933916E-002 diff --git a/Data/GW20_G0W0PBE_def2TZVPP.dat b/Data/GW20_G0W0PBE_def2TZVPP.dat new file mode 100644 index 0000000..33c3733 --- /dev/null +++ b/Data/GW20_G0W0PBE_def2TZVPP.dat @@ -0,0 +1,20 @@ +He 23.75 +Ne 20.42 +H2 15.81 +Li2 5.00 +LiH 6.48 +FH 15.22 +Ar 15.03 +H2O 11.87 +LiF 9.69 +HCl 12.13 +BeO 9.05 +CO 13.43 +N2 14.73 +CH4 13.84 +BH3 12.78 +NH3 10.22 +BF 10.39 +BN 10.99 +SH2 9.91 +F2 14.82 diff --git a/Data/GW20_srDFT_def2SVP.dat b/Data/GW20_srDFT_def2SVP.dat deleted file mode 100644 index a8759e0..0000000 --- a/Data/GW20_srDFT_def2SVP.dat +++ /dev/null @@ -1,20 +0,0 @@ -He -1.083229757587175E-002 -1.235680791461561E-002 -Ne -1.902674073646834E-002 -2.659836043200363E-002 -H2 -6.269790287648761E-003 -6.168653321254036E-003 -Li2 -4.785232065383179E-003 -3.214669752185339E-003 -LiH -7.009607538498435E-003 -5.492134064088596E-003 -FH -1.750294568249320E-002 -2.350014132297493E-002 -Ar -1.634391625688584E-002 -1.896321508050156E-002 -H2O -1.541102085526358E-002 -1.928146566216735E-002 -LiF -1.720697452768278E-002 -2.274804606148213E-002 -HCl -1.485423437164095E-002 -1.607503593473423E-002 -BeO -1.467435359624419E-002 -1.762189928563819E-002 -CO -1.143693668644844E-002 -1.249779464996761E-002 -N2 -1.303527884507372E-002 -1.529101445903873E-002 -CH4 -9.206474008791649E-003 -9.827882389914716E-003 -BH3 -7.730399174461120E-003 -7.739295576861197E-003 -NH3 -1.277481972260225E-002 -1.449251490873414E-002 -BF -7.173173528646356E-003 -6.490578001225448E-003 -BN -1.149972139957730E-002 -1.260248574622631E-002 -SH2 -1.301772685854210E-002 -1.325904434364928E-002 -F2 -1.854320558161340E-002 -2.497523726615144E-002