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HAL59 results

Density functional: BP86

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 -1.52 -0.29 0.15
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.59 -0.58 -0.47
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -1.24 0.06 0.04
4 MeI_PCH MeI PCH -1 1 1 0.85 -1.33 -0.07 0.65
5 MeI_NCH MeI NCH -1 1 1 1.42 -1.32 -0.26 0.07
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.63 0.80 1.00
7 PCH_PhI PCH PhI -1 1 1 0.92 -1.43 -0.13 0.62
8 NCH_PhI NCH PhI -1 1 1 1.87 -1.47 -0.40 -0.02
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.83 0.64 0.87
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -1.33 -0.09 0.71
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -1.60 -0.58 -0.04
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -0.38 1.16 1.47
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -1.12 -0.03 0.71
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -1.09 -0.17 0.27
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 2.05 3.62 3.72
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.45 -0.35 0.44
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.69 -0.74 -0.29
18 NH3_NBS NH3 NBS -1 1 1 8.02 0.08 1.71 1.74
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.20 0.51 1.33
20 NCH_FCl NCH FCl -1 1 1 4.81 -0.01 0.70 1.12
21 NH3_FCl NH3 FCl -1 1 1 10.54 4.84 6.25 6.23
22 PCH_NIS PCH NIS -1 1 1 1.53 -1.18 -0.10 1.17
23 NCH_NIS NCH NIS -1 1 1 5.91 -1.19 -0.16 0.61
24 NH3_NIS NH3 NIS -1 1 1 10.99 0.74 2.47 2.85
25 PCH_FBr PCH FBr -1 1 1 2.07 0.32 1.00 2.29
26 NCH_FBr NCH FBr -1 1 1 7.53 0.20 1.04 1.69
27 NH3_FBr NH3 FBr -1 1 1 15.30 3.13 4.62 4.86
28 FI_PCH FI PCH -1 1 1 2.74 0.69 1.40 3.20
29 FI_NCH FI NCH -1 1 1 9.33 0.54 1.47 2.43
30 FI_NH3 FI NH3 -1 1 1 17.11 2.18 3.65 4.38
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -1.36 -0.57 -0.48
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -1.52 -0.78 -0.77
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.72 -0.36 -0.40
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.85 -0.20 -0.11
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.79 -0.30 -0.25
36 FI_FMe FI FMe -1 1 1 5.97 -1.42 0.02 0.51
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.83 -0.07 0.18
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -0.73 0.79 1.06
39 FI_OCH2 FI OCH2 -1 1 1 9.94 0.09 1.35 2.25
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -2.12 -0.02 0.99
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -1.06 0.64 1.58
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -0.49 0.85 2.69
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.71 0.75 1.33
44 BrBr_pyr BrBr pyr -1 1 1 9.07 1.03 3.68 4.15
45 FI_pyr FI pyr -1 1 1 20.34 0.79 3.53 4.90
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -7.14 0.43 0.88
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -8.38 0.17 0.64
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -2.25 -0.21 -0.35
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -2.58 -0.20 -0.22
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -2.34 0.12 0.51
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -2.33 0.25 0.25
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -3.01 0.48 0.57
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -3.04 1.20 1.83
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -2.24 0.13 0.40
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -1.93 0.47 1.33
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -3.22 0.38 0.42
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -3.46 0.80 1.23
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -3.75 0.33 0.35
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -3.93 0.76 1.29
MD -1.22 0.71 1.20
MAD 1.79 0.93 1.31
RMSD 2.34 1.55 1.90