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HAL59 results

Density functional: τHCTH

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 -1.02 0.10 1.35
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.26 -0.30 0.21
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -1.10 0.09 0.56
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.85 0.29 2.16
5 MeI_NCH MeI NCH -1 1 1 1.42 -1.04 -0.04 0.94
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.53 0.78 1.78
7 PCH_PhI PCH PhI -1 1 1 0.92 -0.95 0.23 2.14
8 NCH_PhI NCH PhI -1 1 1 1.87 -1.19 -0.17 0.88
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.70 0.64 1.71
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.86 0.27 2.38
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -1.51 -0.52 1.04
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -0.48 0.98 2.61
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -0.81 0.24 2.34
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -1.21 -0.29 0.96
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 1.60 3.12 4.40
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.14 -0.07 2.20
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.84 -0.89 0.46
18 NH3_NBS NH3 NBS -1 1 1 8.02 -0.36 1.22 2.45
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.18 0.61 2.82
20 NCH_FCl NCH FCl -1 1 1 4.81 -0.46 0.29 1.41
21 NH3_FCl NH3 FCl -1 1 1 10.54 3.76 5.29 6.29
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.91 0.14 3.81
23 NCH_NIS NCH NIS -1 1 1 5.91 -1.31 -0.35 2.04
24 NH3_NIS NH3 NIS -1 1 1 10.99 0.45 2.17 4.62
25 PCH_FBr PCH FBr -1 1 1 2.07 0.11 0.81 5.31
26 NCH_FBr NCH FBr -1 1 1 7.53 -0.40 0.41 2.61
27 NH3_FBr NH3 FBr -1 1 1 15.30 2.19 3.83 5.98
28 FI_PCH FI PCH -1 1 1 2.74 0.45 1.14 8.00
29 FI_NCH FI NCH -1 1 1 9.33 -0.05 0.82 4.31
30 FI_NH3 FI NH3 -1 1 1 17.11 1.44 3.06 6.82
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.67 0.01 0.30
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.88 -0.22 -0.04
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.10 0.20 0.18
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.62 -0.10 0.69
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.93 -0.51 0.21
36 FI_FMe FI FMe -1 1 1 5.97 -2.09 -0.74 1.24
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.77 -0.07 1.29
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -1.11 0.41 1.82
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -0.79 0.47 3.91
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -2.20 -0.20 2.94
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -1.48 0.15 2.97
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -1.39 -0.12 6.07
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.60 0.52 2.29
44 BrBr_pyr BrBr pyr -1 1 1 9.07 0.30 2.66 4.82
45 FI_pyr FI pyr -1 1 1 20.34 -0.61 1.97 7.52
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -7.12 -0.56 0.19
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -8.33 -0.89 0.01
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.86 -0.08 0.13
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -2.41 -0.33 0.37
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -2.22 -0.07 1.41
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.97 0.25 0.67
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -2.92 0.06 1.36
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -3.18 0.49 3.41
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -2.02 0.11 1.47
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -1.74 0.40 3.16
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -2.88 0.05 0.91
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -3.18 0.28 1.81
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -3.54 -0.11 1.04
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -3.78 0.17 2.33
MD -1.28 0.48 2.36
MAD 1.62 0.70 2.36
RMSD 2.19 1.23 3.08