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HAL59 results

Density functional: MPWB1K

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 -0.97 -0.27 -0.12
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.00 -0.47 -0.49
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -1.04 -0.42 -0.48
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.85 -0.13 0.22
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.75 -0.19 -0.10
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.62 0.07 0.09
7 PCH_PhI PCH PhI -1 1 1 0.92 -0.94 -0.19 0.17
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.82 -0.25 -0.14
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.75 -0.03 0.01
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.92 -0.22 0.18
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -0.94 -0.41 -0.21
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -0.67 0.11 0.13
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -1.01 -0.41 -0.08
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -1.24 -0.78 -0.65
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 -0.88 -0.09 -0.21
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.15 -0.52 -0.17
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.42 -0.91 -0.78
18 NH3_NBS NH3 NBS -1 1 1 8.02 -1.39 -0.54 -0.70
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.62 -0.24 0.09
20 NCH_FCl NCH FCl -1 1 1 4.81 -0.62 -0.27 -0.16
21 NH3_FCl NH3 FCl -1 1 1 10.54 -0.01 0.73 0.49
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.95 -0.33 0.36
23 NCH_NIS NCH NIS -1 1 1 5.91 -0.82 -0.27 0.02
24 NH3_NIS NH3 NIS -1 1 1 10.99 -0.30 0.66 0.60
25 PCH_FBr PCH FBr -1 1 1 2.07 -0.77 -0.42 0.23
26 NCH_FBr NCH FBr -1 1 1 7.53 -0.92 -0.49 -0.29
27 NH3_FBr NH3 FBr -1 1 1 15.30 -0.54 0.29 0.12
28 FI_PCH FI PCH -1 1 1 2.74 -0.27 0.10 1.14
29 FI_NCH FI NCH -1 1 1 9.33 -0.04 0.47 0.83
30 FI_NH3 FI NH3 -1 1 1 17.11 0.60 1.43 1.50
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.60 -0.20 -0.18
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.68 -0.31 -0.33
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.25 -0.09 -0.09
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.00 -0.14 -0.21
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.36 -0.60 -0.69
36 FI_FMe FI FMe -1 1 1 5.97 -0.98 -0.24 -0.12
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.02 -0.05 -0.11
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -1.38 -0.57 -0.61
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -0.57 0.11 0.40
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -1.27 -0.14 0.29
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -1.72 -0.86 -0.48
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -0.29 0.38 1.32
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.66 -0.45 -0.22
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -2.50 -1.18 -1.10
45 FI_pyr FI pyr -1 1 1 20.34 -1.31 0.13 0.62
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -3.52 -0.50 0.16
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -3.94 -0.47 0.16
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.23 -0.25 -0.35
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.59 -0.39 -0.50
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -1.39 -0.11 -0.03
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.78 -0.60 -0.57
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -2.60 -0.93 -0.95
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -2.56 -0.44 -0.29
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -1.42 -0.17 -0.15
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -1.28 -0.02 0.37
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -1.80 -0.11 -0.10
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -1.73 0.35 0.53
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -1.63 0.38 0.27
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -1.69 0.68 0.81
MD -1.14 -0.18 -0.01
MAD 1.16 0.38 0.39
RMSD 1.37 0.48 0.51