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HAL59 results

Density functional: HSE03

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 -0.73 0.01 0.70
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -0.74 -0.18 0.02
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -0.54 0.13 0.30
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.56 0.18 1.34
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.49 0.08 0.55
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.00 0.70 1.16
7 PCH_PhI PCH PhI -1 1 1 0.92 -0.65 0.13 1.31
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.56 0.02 0.52
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.09 0.65 1.12
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.58 0.15 1.42
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -0.61 -0.07 0.59
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 0.22 1.00 1.57
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -0.53 0.11 1.14
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -0.55 -0.05 0.39
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 1.22 2.04 2.30
16 PCH_NBS PCH NBS -1 1 1 1.19 -0.72 -0.05 1.03
17 NCH_NBS NCH NBS -1 1 1 4.32 -0.84 -0.30 0.15
18 NH3_NBS NH3 NBS -1 1 1 8.02 0.14 1.01 1.22
19 PCH_FCl PCH FCl -1 1 1 1.16 0.12 0.54 1.41
20 NCH_FCl NCH FCl -1 1 1 4.81 0.26 0.63 0.97
21 NH3_FCl NH3 FCl -1 1 1 10.54 3.06 3.81 3.84
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.45 0.20 2.09
23 NCH_NIS NCH NIS -1 1 1 5.91 -0.22 0.35 1.21
24 NH3_NIS NH3 NIS -1 1 1 10.99 1.16 2.12 2.71
25 PCH_FBr PCH FBr -1 1 1 2.07 0.44 0.83 2.48
26 NCH_FBr NCH FBr -1 1 1 7.53 0.35 0.80 1.43
27 NH3_FBr NH3 FBr -1 1 1 15.30 2.17 2.99 3.30
28 FI_PCH FI PCH -1 1 1 2.74 0.90 1.30 4.03
29 FI_NCH FI NCH -1 1 1 9.33 1.02 1.53 2.60
30 FI_NH3 FI NH3 -1 1 1 17.11 2.35 3.16 4.02
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.50 -0.07 0.10
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.65 -0.25 -0.17
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.17 0.04 0.02
34 MeI_FMe MeI FMe -1 1 1 1.70 -0.79 0.11 0.44
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -0.97 -0.14 0.05
36 FI_FMe FI FMe -1 1 1 5.97 -0.54 0.23 0.90
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -0.79 0.19 0.74
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -0.50 0.35 0.74
39 FI_OCH2 FI OCH2 -1 1 1 9.94 0.41 1.11 2.19
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -0.95 0.20 1.86
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -0.59 0.36 1.55
42 FI_OPH3 FI OPH3 -1 1 1 13.36 0.57 1.28 3.81
43 MeI_pyr MeI pyr -1 1 1 3.61 -0.90 0.41 1.31
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -0.05 1.40 2.11
45 FI_pyr FI pyr -1 1 1 20.34 0.71 2.21 4.09
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -4.78 -0.86 -0.02
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -5.44 -1.01 -0.11
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.16 -0.07 0.02
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.43 -0.14 0.14
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -1.09 0.23 0.96
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.30 0.10 0.31
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -1.88 -0.05 0.52
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -1.71 0.52 1.86
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -1.19 0.13 0.81
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -0.87 0.45 1.97
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -1.99 -0.14 0.47
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -2.08 0.13 1.29
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -2.18 -0.02 0.64
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -2.19 0.29 1.69
MD -0.52 0.52 1.31
MAD 1.03 0.64 1.32
RMSD 1.44 1.04 1.72