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HAL59 results

Density functional: B3P86

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 -1.32 -0.41 -0.12
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.37 -0.62 -0.52
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -1.19 -0.21 -0.22
4 MeI_PCH MeI PCH -1 1 1 0.85 -1.17 -0.26 0.18
5 MeI_NCH MeI NCH -1 1 1 1.42 -1.13 -0.36 -0.11
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.69 0.34 0.49
7 PCH_PhI PCH PhI -1 1 1 0.92 -1.26 -0.31 0.15
8 NCH_PhI NCH PhI -1 1 1 1.87 -1.23 -0.44 -0.17
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.82 0.24 0.41
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -1.19 -0.29 0.20
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -1.31 -0.57 -0.19
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -0.53 0.56 0.77
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -1.15 -0.34 0.13
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -1.17 -0.49 -0.18
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 0.70 1.81 1.88
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.38 -0.55 -0.05
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.56 -0.84 -0.52
18 NH3_NBS NH3 NBS -1 1 1 8.02 -0.57 0.60 0.63
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.51 0.02 0.54
20 NCH_FCl NCH FCl -1 1 1 4.81 -0.36 0.17 0.46
21 NH3_FCl NH3 FCl -1 1 1 10.54 2.66 3.65 3.63
22 PCH_NIS PCH NIS -1 1 1 1.53 -1.16 -0.35 0.42
23 NCH_NIS NCH NIS -1 1 1 5.91 -1.01 -0.26 0.26
24 NH3_NIS NH3 NIS -1 1 1 10.99 0.34 1.57 1.80
25 PCH_FBr PCH FBr -1 1 1 2.07 -0.32 0.19 0.98
26 NCH_FBr NCH FBr -1 1 1 7.53 -0.40 0.21 0.63
27 NH3_FBr NH3 FBr -1 1 1 15.30 1.47 2.52 2.64
28 FI_PCH FI PCH -1 1 1 2.74 0.09 0.62 1.70
29 FI_NCH FI NCH -1 1 1 9.33 0.19 0.86 1.46
30 FI_NH3 FI NH3 -1 1 1 17.11 1.50 2.53 2.96
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -1.12 -0.52 -0.42
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -1.25 -0.70 -0.65
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.60 -0.32 -0.32
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.59 -0.40 -0.31
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.75 -0.66 -0.60
36 FI_FMe FI FMe -1 1 1 5.97 -1.37 -0.32 0.00
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.58 -0.33 -0.17
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -1.17 -0.07 0.11
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -0.34 0.57 1.11
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -1.87 -0.35 0.26
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -1.41 -0.14 0.46
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -0.40 0.57 1.69
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.72 0.09 0.56
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -0.59 1.36 1.74
45 FI_pyr FI pyr -1 1 1 20.34 -0.20 1.80 2.69
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -6.24 -0.34 0.48
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -7.22 -0.58 0.28
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.93 -0.39 -0.39
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -2.25 -0.50 -0.43
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -2.02 -0.22 0.13
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -2.12 -0.11 -0.01
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -2.85 -0.22 -0.08
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -2.85 0.25 0.74
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -2.02 -0.27 -0.07
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -1.78 -0.03 0.54
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -2.81 -0.16 0.02
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -3.01 0.09 0.54
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -3.15 -0.16 -0.03
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -3.26 0.14 0.61
MD -1.29 0.13 0.49
MAD 1.53 0.57 0.68
RMSD 1.98 0.88 1.04