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HAL59 results

Density functional: mPWLYP

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 -0.95 -0.13 0.02
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -0.80 -0.13 -0.07
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -0.65 0.20 0.20
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.91 -0.08 0.17
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.59 0.09 0.26
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.18 0.70 0.83
7 PCH_PhI PCH PhI -1 1 1 0.92 -1.02 -0.14 0.12
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.75 -0.05 0.14
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.41 0.51 0.65
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.91 -0.10 0.20
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -0.74 -0.08 0.20
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 0.12 1.06 1.26
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -0.63 0.10 0.41
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -0.41 0.19 0.45
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 2.06 3.03 3.13
16 PCH_NBS PCH NBS -1 1 1 1.19 -0.95 -0.19 0.15
17 NCH_NBS NCH NBS -1 1 1 4.32 -0.91 -0.28 -0.01
18 NH3_NBS NH3 NBS -1 1 1 8.02 0.27 1.30 1.36
19 PCH_FCl PCH FCl -1 1 1 1.16 0.35 0.84 1.25
20 NCH_FCl NCH FCl -1 1 1 4.81 0.87 1.33 1.61
21 NH3_FCl NH3 FCl -1 1 1 10.54 4.88 5.75 5.81
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.94 -0.20 0.33
23 NCH_NIS NCH NIS -1 1 1 5.91 -0.63 0.04 0.45
24 NH3_NIS NH3 NIS -1 1 1 10.99 0.49 1.58 1.79
25 PCH_FBr PCH FBr -1 1 1 2.07 0.35 0.81 1.43
26 NCH_FBr NCH FBr -1 1 1 7.53 0.56 1.09 1.47
27 NH3_FBr NH3 FBr -1 1 1 15.30 2.48 3.41 3.57
28 FI_PCH FI PCH -1 1 1 2.74 0.20 0.68 1.51
29 FI_NCH FI NCH -1 1 1 9.33 0.53 1.12 1.62
30 FI_NH3 FI NH3 -1 1 1 17.11 1.17 2.09 2.49
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.34 0.18 0.23
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.41 0.09 0.10
33 FI_FCCH FI FCCH -1 1 1 0.29 0.03 0.28 0.27
34 MeI_FMe MeI FMe -1 1 1 1.70 -0.77 0.28 0.31
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -0.63 0.34 0.37
36 FI_FMe FI FMe -1 1 1 5.97 -0.31 0.63 0.87
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.06 0.05 0.15
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -0.03 0.96 1.10
39 FI_OCH2 FI OCH2 -1 1 1 9.94 0.26 1.07 1.52
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -1.58 -0.23 0.19
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -0.48 0.66 1.09
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -0.60 0.26 1.14
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.17 0.42 0.73
44 BrBr_pyr BrBr pyr -1 1 1 9.07 1.09 2.83 3.09
45 FI_pyr FI pyr -1 1 1 20.34 -0.30 1.49 2.13
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -6.21 -0.99 -0.39
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -7.10 -1.22 -0.59
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.24 0.11 0.10
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.70 -0.15 -0.13
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -1.64 -0.05 0.17
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.47 0.33 0.37
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -2.46 -0.15 -0.08
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -3.03 -0.32 0.01
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -1.69 -0.12 -0.04
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -1.71 -0.16 0.21
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -2.63 -0.31 -0.26
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -3.15 -0.43 -0.24
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -3.27 -0.63 -0.63
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -3.79 -0.80 -0.60
MD -0.77 0.49 0.75
MAD 1.30 0.73 0.85
RMSD 1.92 1.23 1.35