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HAL59 results

Density functional: X3LYP

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 -1.13 -0.42 0.54
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.01 -0.37 0.01
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -1.03 -0.17 0.13
4 MeI_PCH MeI PCH -1 1 1 0.85 -1.12 -0.43 1.00
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.83 -0.19 0.49
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.66 0.24 0.87
7 PCH_PhI PCH PhI -1 1 1 0.92 -1.20 -0.49 0.97
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.93 -0.28 0.45
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.81 0.13 0.79
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -1.13 -0.46 1.08
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -0.90 -0.29 0.64
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -0.48 0.52 1.34
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -1.06 -0.45 0.89
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -0.92 -0.34 0.37
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 0.29 1.35 1.90
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.27 -0.64 0.76
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.24 -0.62 0.11
18 NH3_NBS NH3 NBS -1 1 1 8.02 -0.81 0.31 0.79
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.41 0.02 1.23
20 NCH_FCl NCH FCl -1 1 1 4.81 0.01 0.49 1.07
21 NH3_FCl NH3 FCl -1 1 1 10.54 2.15 3.16 3.48
22 PCH_NIS PCH NIS -1 1 1 1.53 -1.28 -0.68 1.47
23 NCH_NIS NCH NIS -1 1 1 5.91 -0.87 -0.24 0.95
24 NH3_NIS NH3 NIS -1 1 1 10.99 -0.26 0.86 1.90
25 PCH_FBr PCH FBr -1 1 1 2.07 -0.67 -0.28 1.71
26 NCH_FBr NCH FBr -1 1 1 7.53 -0.46 0.08 1.06
27 NH3_FBr NH3 FBr -1 1 1 15.30 0.49 1.47 2.26
28 FI_PCH FI PCH -1 1 1 2.74 -0.67 -0.27 2.61
29 FI_NCH FI NCH -1 1 1 9.33 -0.16 0.40 1.88
30 FI_NH3 FI NH3 -1 1 1 17.11 0.28 1.20 2.68
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.58 -0.08 0.18
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.64 -0.16 0.00
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.23 0.03 0.02
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.08 -0.05 0.53
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.14 -0.17 0.27
36 FI_FMe FI FMe -1 1 1 5.97 -0.82 0.08 1.10
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.30 -0.22 0.68
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -0.95 0.02 0.80
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -0.54 0.23 1.79
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -1.79 -0.56 1.51
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -1.32 -0.31 1.37
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -0.85 -0.08 2.89
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.66 -0.13 1.10
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -1.00 0.69 1.91
45 FI_pyr FI pyr -1 1 1 20.34 -1.51 0.14 2.77
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -6.09 -0.54 0.31
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -6.88 -0.66 0.34
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.46 -0.04 0.13
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.89 -0.33 0.18
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -1.80 -0.24 0.80
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.79 -0.01 0.35
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -2.80 -0.51 0.36
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -3.24 -0.55 1.30
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -1.94 -0.43 0.56
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -1.97 -0.51 1.35
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -2.71 -0.41 0.40
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -3.15 -0.53 0.96
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -3.13 -0.52 0.48
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -3.52 -0.67 1.23
MD -1.29 -0.05 1.04
MAD 1.40 0.44 1.04
RMSD 1.87 0.64 1.30