From a75cffe764004cbfbee96e29a1ec57017d6c3147 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 25 Mar 2019 21:15:47 +0100 Subject: [PATCH] beginning to update dat --- Ref/data_HF_LDA_VTZ | 56 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 56 insertions(+) create mode 100644 Ref/data_HF_LDA_VTZ diff --git a/Ref/data_HF_LDA_VTZ b/Ref/data_HF_LDA_VTZ new file mode 100644 index 0000000..25ac430 --- /dev/null +++ b/Ref/data_HF_LDA_VTZ @@ -0,0 +1,56 @@ + val full +BeH 212.50 212.50 +C2H2 1685.16 1695.79 +C2H4 2348.65 2358.75 +C2H6 2971.49 2981.64 +CH 350.91 351.60 +CH2_1A1 755.71 757.45 +CH2_3B1 793.88 797.23 +CH3 1282.77 1287.21 +CH3Cl 1650.66 1656.17 +CH4 1752.56 1757.82 +CN 753.39 758.56 +CO 1083.14 1087.57 +CO2 1625.87 1633.95 +CS 715.40 719.47 +Cl2 247.16 248.22 +ClF 261.80 262.43 +ClO 270.00 271.20 +F2 162.15 162.31 +H2CO +H2O 973.05 974.94 +H2O2 1124.05 1126.34 +H2S 766.92 768.72 +H3COH 2141.49 2147.84 +H3CSH +HCN +HCO +HCl +HF +HOCl +Li2 +LiF +LiH +N2 +N2H4 +NH +NH2 +NH3 +NO +Na2 +NaCl +O2 +OH +P2 +PH2 +PH3 +S2 +SO +SO2 +Si2 +Si2H6 +SiH2_1A1 +SiH2_3B1 +SiH3 +SiH4 +SiO