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HAL59 results

Density functional: RPBE

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 -1.40 -0.12 0.56
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.48 -0.40 -0.09
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -1.52 -0.21 0.08
4 MeI_PCH MeI PCH -1 1 1 0.85 -1.32 0.04 1.06
5 MeI_NCH MeI NCH -1 1 1 1.42 -1.32 -0.15 0.43
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -1.06 0.43 1.04
7 PCH_PhI PCH PhI -1 1 1 0.92 -1.43 -0.03 1.02
8 NCH_PhI NCH PhI -1 1 1 1.87 -1.53 -0.32 0.32
9 NH3_PhI NH3 PhI -1 1 1 3.33 -1.32 0.23 0.90
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -1.37 0.02 1.19
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -1.95 -0.68 0.39
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -1.24 0.50 1.69
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -1.29 0.06 1.33
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -1.72 -0.50 0.53
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 0.50 2.32 3.65
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.63 -0.24 1.15
17 NCH_NBS NCH NBS -1 1 1 4.32 -2.40 -1.15 0.01
18 NH3_NBS NH3 NBS -1 1 1 8.02 -1.33 0.51 1.80
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.61 0.54 2.12
20 NCH_FCl NCH FCl -1 1 1 4.81 -1.02 0.03 1.26
21 NH3_FCl NH3 FCl -1 1 1 10.54 2.80 4.63 6.30
22 PCH_NIS PCH NIS -1 1 1 1.53 -1.58 -0.13 2.12
23 NCH_NIS NCH NIS -1 1 1 5.91 -2.15 -0.89 1.10
24 NH3_NIS NH3 NIS -1 1 1 10.99 -0.82 1.22 3.51
25 PCH_FBr PCH FBr -1 1 1 2.07 -0.63 0.47 3.79
26 NCH_FBr NCH FBr -1 1 1 7.53 -1.49 -0.45 1.95
27 NH3_FBr NH3 FBr -1 1 1 15.30 0.81 2.86 5.58
28 FI_PCH FI PCH -1 1 1 2.74 -0.47 0.61 5.41
29 FI_NCH FI NCH -1 1 1 9.33 -1.29 -0.20 3.13
30 FI_NH3 FI NH3 -1 1 1 17.11 0.01 2.09 5.87
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.70 0.02 0.17
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.85 -0.15 -0.04
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.09 0.21 0.20
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.73 -0.05 0.40
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -2.06 -0.40 0.15
36 FI_FMe FI FMe -1 1 1 5.97 -2.38 -0.76 0.98
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -2.09 -0.12 0.68
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -1.60 0.28 1.44
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -1.70 -0.08 2.95
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -2.69 -0.23 1.63
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -2.30 -0.16 1.93
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -2.73 -0.95 3.87
43 MeI_pyr MeI pyr -1 1 1 3.61 -2.22 0.15 1.21
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -0.82 1.85 3.73
45 FI_pyr FI pyr -1 1 1 20.34 -1.98 1.10 5.60
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -7.51 -0.90 -0.48
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -8.79 -1.26 -0.75
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -2.00 -0.17 -0.03
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -2.73 -0.50 -0.07
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -2.75 -0.38 0.54
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -2.37 -0.06 0.21
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -3.66 -0.45 0.40
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -4.26 -0.23 1.72
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -2.49 -0.16 0.61
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -2.46 0.01 1.61
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -3.24 -0.27 0.11
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -3.72 -0.16 0.52
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -4.07 -0.54 0.00
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -4.57 -0.42 0.62
MD -1.89 0.11 1.51
MAD 2.03 0.58 1.56
RMSD 2.53 0.98 2.27