back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to HAL59 main page   back to B97-1 main page

HAL59 results

Density functional: B97-1

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 -0.62 0.34 0.65
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -0.66 0.06 0.12
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -0.54 0.31 0.34
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.48 0.57 1.10
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.41 0.39 0.60
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.06 0.95 1.11
7 PCH_PhI PCH PhI -1 1 1 0.92 -0.57 0.49 1.06
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.49 0.30 0.56
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.17 0.86 1.07
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.52 0.50 1.15
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -0.64 0.12 0.57
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -0.04 1.11 1.41
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -0.52 0.34 1.02
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -0.67 -0.01 0.34
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 0.81 1.98 2.07
16 PCH_NBS PCH NBS -1 1 1 1.19 -0.72 0.11 0.91
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.03 -0.38 0.03
18 NH3_NBS NH3 NBS -1 1 1 8.02 -0.34 0.84 0.93
19 PCH_FCl PCH FCl -1 1 1 1.16 0.03 0.59 1.38
20 NCH_FCl NCH FCl -1 1 1 4.81 0.01 0.51 0.84
21 NH3_FCl NH3 FCl -1 1 1 10.54 2.52 3.63 3.56
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.57 0.26 1.68
23 NCH_NIS NCH NIS -1 1 1 5.91 -0.56 0.18 0.93
24 NH3_NIS NH3 NIS -1 1 1 10.99 0.45 1.82 2.23
25 PCH_FBr PCH FBr -1 1 1 2.07 0.02 0.52 2.13
26 NCH_FBr NCH FBr -1 1 1 7.53 -0.38 0.25 0.86
27 NH3_FBr NH3 FBr -1 1 1 15.30 1.17 2.41 2.63
28 FI_PCH FI PCH -1 1 1 2.74 0.25 0.77 3.30
29 FI_NCH FI NCH -1 1 1 9.33 0.16 0.89 1.89
30 FI_NH3 FI NH3 -1 1 1 17.11 1.19 2.44 3.23
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.39 0.15 0.16
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.55 -0.05 -0.07
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.12 0.05 0.06
34 MeI_FMe MeI FMe -1 1 1 1.70 -0.65 0.61 0.56
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -0.90 0.19 0.17
36 FI_FMe FI FMe -1 1 1 5.97 -0.78 0.32 0.74
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -0.75 0.68 0.77
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -0.64 0.54 0.73
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -0.28 0.73 1.67
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -1.05 0.59 1.50
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -0.92 0.33 1.20
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -0.50 0.49 2.68
43 MeI_pyr MeI pyr -1 1 1 3.61 -0.99 0.72 1.09
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -0.52 1.34 1.72
45 FI_pyr FI pyr -1 1 1 20.34 -0.55 1.55 2.97
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -4.64 -0.68 0.12
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -5.41 -0.85 -0.06
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -0.98 0.23 0.22
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.34 0.23 0.22
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -1.09 0.63 0.87
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.25 0.17 0.36
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -2.04 0.16 0.34
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -2.14 0.83 1.31
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -1.19 0.50 0.70
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -1.00 0.76 1.55
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -1.82 0.57 0.45
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -1.96 1.08 0.98
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -2.16 0.69 0.49
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -2.29 1.17 1.16
MD -0.72 0.63 1.09
MAD 0.94 0.69 1.10
RMSD 1.35 0.95 1.40