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HAL59 results

Density functional: PBEh1PBE

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 -0.81 -0.05 0.75
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -0.82 -0.24 -0.01
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -0.64 0.06 0.23
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.65 0.11 1.47
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.57 0.01 0.54
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.10 0.63 1.12
7 PCH_PhI PCH PhI -1 1 1 0.92 -0.74 0.06 1.44
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.65 -0.05 0.51
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.19 0.57 1.08
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.67 0.07 1.55
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -0.73 -0.17 0.55
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 0.06 0.87 1.47
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -0.64 0.02 1.17
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -0.67 -0.15 0.32
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 1.01 1.85 2.10
16 PCH_NBS PCH NBS -1 1 1 1.19 -0.83 -0.14 1.06
17 NCH_NBS NCH NBS -1 1 1 4.32 -0.97 -0.41 0.07
18 NH3_NBS NH3 NBS -1 1 1 8.02 -0.04 0.86 1.06
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.01 0.43 1.35
20 NCH_FCl NCH FCl -1 1 1 4.81 0.11 0.49 0.83
21 NH3_FCl NH3 FCl -1 1 1 10.54 2.80 3.57 3.57
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.57 0.10 2.22
23 NCH_NIS NCH NIS -1 1 1 5.91 -0.35 0.24 1.15
24 NH3_NIS NH3 NIS -1 1 1 10.99 1.00 1.98 2.59
25 PCH_FBr PCH FBr -1 1 1 2.07 0.27 0.68 2.44
26 NCH_FBr NCH FBr -1 1 1 7.53 0.17 0.64 1.28
27 NH3_FBr NH3 FBr -1 1 1 15.30 1.94 2.78 3.07
28 FI_PCH FI PCH -1 1 1 2.74 0.74 1.15 4.10
29 FI_NCH FI NCH -1 1 1 9.33 0.84 1.37 2.50
30 FI_NH3 FI NH3 -1 1 1 17.11 2.19 3.03 3.89
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.55 -0.11 0.09
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.71 -0.28 -0.19
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.19 0.03 0.01
34 MeI_FMe MeI FMe -1 1 1 1.70 -0.87 0.06 0.44
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.06 -0.20 -0.00
36 FI_FMe FI FMe -1 1 1 5.97 -0.66 0.15 0.86
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -0.88 0.13 0.73
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -0.65 0.23 0.64
39 FI_OCH2 FI OCH2 -1 1 1 9.94 0.26 0.98 2.12
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -1.05 0.14 2.01
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -0.75 0.23 1.52
42 FI_OPH3 FI OPH3 -1 1 1 13.36 0.41 1.15 3.89
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.02 0.33 1.35
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -0.30 1.20 1.97
45 FI_pyr FI pyr -1 1 1 20.34 0.50 2.06 4.08
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -4.83 -0.72 0.13
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -5.51 -0.86 0.06
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.24 -0.11 -0.01
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.53 -0.20 0.13
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -1.21 0.17 0.99
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.41 0.05 0.28
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -2.01 -0.11 0.52
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -1.85 0.45 1.95
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -1.30 0.07 0.84
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -0.99 0.37 2.10
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -2.07 -0.14 0.58
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -2.16 0.14 1.53
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -2.27 -0.03 0.75
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -2.28 0.29 1.95
MD -0.64 0.44 1.30
MAD 1.06 0.57 1.31
RMSD 1.46 0.96 1.71