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HAL59 results

Density functional: B3LYP

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 -1.43 -0.26 0.06
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.34 -0.41 -0.30
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -1.37 -0.23 -0.16
4 MeI_PCH MeI PCH -1 1 1 0.85 -1.41 -0.20 0.34
5 MeI_NCH MeI NCH -1 1 1 1.42 -1.17 -0.21 0.10
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -1.03 0.20 0.49
7 PCH_PhI PCH PhI -1 1 1 0.92 -1.50 -0.25 0.31
8 NCH_PhI NCH PhI -1 1 1 1.87 -1.28 -0.31 0.04
9 NH3_PhI NH3 PhI -1 1 1 3.33 -1.20 0.07 0.39
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -1.43 -0.24 0.38
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -1.30 -0.39 0.15
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -0.90 0.44 0.87
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -1.38 -0.34 0.28
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -1.31 -0.48 -0.02
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 -0.05 1.33 1.62
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.60 -0.55 0.13
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.66 -0.80 -0.32
18 NH3_NBS NH3 NBS -1 1 1 8.02 -1.22 0.22 0.44
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.78 -0.09 0.69
20 NCH_FCl NCH FCl -1 1 1 4.81 -0.44 0.19 0.69
21 NH3_FCl NH3 FCl -1 1 1 10.54 1.73 2.99 3.22
22 PCH_NIS PCH NIS -1 1 1 1.53 -1.62 -0.58 0.51
23 NCH_NIS NCH NIS -1 1 1 5.91 -1.33 -0.41 0.36
24 NH3_NIS NH3 NIS -1 1 1 10.99 -0.74 0.84 1.36
25 PCH_FBr PCH FBr -1 1 1 2.07 -1.02 -0.37 0.86
26 NCH_FBr NCH FBr -1 1 1 7.53 -0.92 -0.17 0.55
27 NH3_FBr NH3 FBr -1 1 1 15.30 0.08 1.46 1.91
28 FI_PCH FI PCH -1 1 1 2.74 -1.07 -0.40 1.28
29 FI_NCH FI NCH -1 1 1 9.33 -0.68 0.17 1.14
30 FI_NH3 FI NH3 -1 1 1 17.11 -0.26 1.11 2.00
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.84 -0.13 -0.07
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.91 -0.24 -0.23
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.39 -0.08 -0.11
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.51 -0.00 0.10
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.58 -0.22 -0.11
36 FI_FMe FI FMe -1 1 1 5.97 -1.37 -0.05 0.48
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.76 -0.13 0.14
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -1.44 -0.04 0.30
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -1.12 0.05 0.99
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -2.27 -0.34 0.59
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -1.78 -0.20 0.69
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -1.52 -0.32 1.48
43 MeI_pyr MeI pyr -1 1 1 3.61 -2.10 0.09 0.60
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -1.41 0.97 1.50
45 FI_pyr FI pyr -1 1 1 20.34 -2.14 0.39 1.72
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -6.88 -0.39 0.26
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -7.82 -0.47 0.23
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.89 -0.14 -0.15
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -2.38 -0.29 -0.22
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -2.30 -0.12 0.27
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -2.24 0.03 0.10
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -3.31 -0.26 -0.04
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -3.84 -0.11 0.59
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -2.36 -0.20 0.04
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -2.42 -0.24 0.52
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -3.16 -0.03 0.03
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -3.60 0.17 0.45
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -3.62 -0.00 0.04
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -4.04 0.16 0.55
MD -1.72 0.00 0.51
MAD 1.78 0.37 0.57
RMSD 2.24 0.59 0.84