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HAL59 results

Density functional: B1LYP

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 PCH_PhBr PCH PhBr -1 1 1 0.85 -1.48 -0.19 0.62
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.36 -0.38 -0.12
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -1.46 -0.30 -0.06
4 MeI_PCH MeI PCH -1 1 1 0.85 -1.49 -0.15 1.19
5 MeI_NCH MeI NCH -1 1 1 1.42 -1.21 -0.19 0.43
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -1.16 0.13 0.74
7 PCH_PhI PCH PhI -1 1 1 0.92 -1.58 -0.19 1.17
8 NCH_PhI NCH PhI -1 1 1 1.87 -1.32 -0.28 0.39
9 NH3_PhI NH3 PhI -1 1 1 3.33 -1.31 0.02 0.67
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -1.51 -0.20 1.30
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -1.32 -0.33 0.61
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -1.05 0.39 1.22
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -1.50 -0.36 0.97
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -1.43 -0.55 0.17
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 -0.56 0.93 1.43
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.70 -0.55 0.86
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.74 -0.83 -0.08
18 NH3_NBS NH3 NBS -1 1 1 8.02 -1.56 -0.01 0.40
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.94 -0.20 1.13
20 NCH_FCl NCH FCl -1 1 1 4.81 -0.60 0.06 0.71
21 NH3_FCl NH3 FCl -1 1 1 10.54 1.03 2.41 2.66
22 PCH_NIS PCH NIS -1 1 1 1.53 -1.76 -0.63 1.75
23 NCH_NIS NCH NIS -1 1 1 5.91 -1.43 -0.44 0.85
24 NH3_NIS NH3 NIS -1 1 1 10.99 -1.07 0.67 1.64
25 PCH_FBr PCH FBr -1 1 1 2.07 -1.36 -0.68 1.69
26 NCH_FBr NCH FBr -1 1 1 7.53 -1.23 -0.42 0.65
27 NH3_FBr NH3 FBr -1 1 1 15.30 -0.66 0.87 1.55
28 FI_PCH FI PCH -1 1 1 2.74 -1.41 -0.71 2.84
29 FI_NCH FI NCH -1 1 1 9.33 -0.96 -0.02 1.63
30 FI_NH3 FI NH3 -1 1 1 17.11 -0.73 0.79 2.28
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.83 -0.08 0.08
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.88 -0.18 -0.11
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.40 -0.09 -0.11
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.54 0.09 0.45
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.65 -0.20 0.08
36 FI_FMe FI FMe -1 1 1 5.97 -1.45 -0.04 0.94
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.81 -0.01 0.67
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -1.59 -0.06 0.57
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -1.38 -0.10 1.58
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -2.38 -0.28 1.79
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -2.03 -0.35 1.34
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -1.73 -0.45 3.04
43 MeI_pyr MeI pyr -1 1 1 3.61 -2.25 0.04 1.15
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -2.01 0.52 1.56
45 FI_pyr FI pyr -1 1 1 20.34 -2.75 -0.03 2.63
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -6.98 -0.70 0.51
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -7.88 -0.72 0.60
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.90 -0.11 -0.02
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -2.40 -0.22 0.10
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -2.36 -0.04 0.83
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -2.30 -0.05 0.23
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -3.46 -0.34 0.36
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -4.04 -0.11 1.54
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -2.46 -0.16 0.61
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -2.56 -0.23 1.59
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -3.22 0.03 0.55
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -3.71 0.26 1.32
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -3.67 0.13 0.71
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -4.12 0.35 1.73
MD -1.89 -0.08 0.98
MAD 1.93 0.34 0.99
RMSD 2.34 0.50 1.24