diff --git a/Ref/data_HF_LDA_VTZ b/Ref/data_HF_LDA_VTZ index dcc2ca2..d16d086 100644 --- a/Ref/data_HF_LDA_VTZ +++ b/Ref/data_HF_LDA_VTZ @@ -17,40 +17,40 @@ Cl2 247.16 248.22 ClF 261.80 262.43 ClO 270.00 271.20 F2 162.15 162.31 -H2CO +H2CO 1561.51 1567.43 H2O 973.05 974.94 H2O2 1124.05 1126.34 H2S 766.92 768.72 H3COH 2141.49 2147.84 H3CSH 4016.15 4038.49 HCN 1303.41 1310.97 -HCO +HCO 1164.33 1169.59 HCl 448.52 449.58 HF 592.09 593.02 HOCl 693.67 695.38 -Li2 101.24 101.24 +Li2 101.24 101.24 LiF 583.12 583.99 LiH 242.27 242.27 -N2 951.59 955.82 +N2 951.59 955.82 N2H4 1827.15 1832.69 -NH 346.38 347.02 -NH2 761.30 762.95 -NH3 1242.94 1245.99 -NO 636.75 639.28 -Na2 71.55 71.78 -NaCl 411.98 412.96 -O2 504.36 505.88 -OH 447.50 448.30 -P2 485.14 489.29 -PH2 644.21 645.47 -PH3 1010.33 1012.24 -S2 431.42 433.94 -SO 526.33 528.72 -SO2 1086.86 1091.61 -Si2 431.42 433.94 -Si2H6 2626.11 2631.54 -SiH2_1A1 642.99 643.11 -SiH2_3B1 557.56 555.72 -SiH3 954.30 953.44 -SiH4 1358.08 1357.91 -SiO 804.83 809.19 +NH 346.38 347.02 +NH2 761.30 762.95 +NH3 1242.94 1245.99 +NO 636.75 639.28 +Na2 71.55 71.78 +NaCl 411.98 412.96 +O2 504.36 505.88 +OH 447.50 448.30 +P2 485.14 489.29 +PH2 644.21 645.47 +PH3 1010.33 1012.24 +S2 431.42 433.94 +SO 526.33 528.72 +SO2 1086.86 1091.61 +Si2 431.42 433.94 +Si2H6 2626.11 2631.54 +SiH2_1A1 642.99 643.11 +SiH2_3B1 557.56 555.72 +SiH3 954.30 953.44 +SiH4 1358.08 1357.91 +SiO 804.83 809.19