back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to HAL59 main page   back to PW91 main page

HAL59 results

Density functional: PW91

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(BJ)
1 PCH_PhBr PCH PhBr -1 1 1 0.85 -0.48 0.04
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -0.48 -0.06
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -0.10 0.40
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.29 0.23
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.19 0.26
6 MeI_NH3 MeI NH3 -1 1 1 2.73 0.57 1.10
7 PCH_PhI PCH PhI -1 1 1 0.92 -0.39 0.18
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.32 0.16
9 NH3_PhI NH3 PhI -1 1 1 3.33 0.41 0.99
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.29 0.24
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -0.42 0.07
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 0.90 1.48
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -0.01 0.51
14 BrBr_NCH BrBr NCH -1 1 1 3.61 0.05 0.51
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 3.29 3.86
16 PCH_NBS PCH NBS -1 1 1 1.19 -0.32 0.26
17 NCH_NBS NCH NBS -1 1 1 4.32 -0.47 0.04
18 NH3_NBS NH3 NBS -1 1 1 8.02 1.43 2.04
19 PCH_FCl PCH FCl -1 1 1 1.16 1.01 1.46
20 NCH_FCl NCH FCl -1 1 1 4.81 1.26 1.66
21 NH3_FCl NH3 FCl -1 1 1 10.54 6.38 6.86
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.02 0.60
23 NCH_NIS NCH NIS -1 1 1 5.91 0.10 0.66
24 NH3_NIS NH3 NIS -1 1 1 10.99 2.22 2.89
25 PCH_FBr PCH FBr -1 1 1 2.07 1.63 2.13
26 NCH_FBr NCH FBr -1 1 1 7.53 1.57 2.02
27 NH3_FBr NH3 FBr -1 1 1 15.30 4.77 5.30
28 FI_PCH FI PCH -1 1 1 2.74 2.02 2.59
29 FI_NCH FI NCH -1 1 1 9.33 1.94 2.45
30 FI_NH3 FI NH3 -1 1 1 17.11 3.81 4.42
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.22 0.12
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.40 -0.08
33 FI_FCCH FI FCCH -1 1 1 0.29 0.13 0.32
34 MeI_FMe MeI FMe -1 1 1 1.70 -0.41 0.17
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -0.34 0.23
36 FI_FMe FI FMe -1 1 1 5.97 0.07 0.67
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -0.44 0.17
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 0.64 1.24
39 FI_OCH2 FI OCH2 -1 1 1 9.94 1.51 2.10
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -0.62 0.24
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 0.38 1.20
42 FI_OPH3 FI OPH3 -1 1 1 13.36 1.13 1.92
43 MeI_pyr MeI pyr -1 1 1 3.61 -0.29 0.79
44 BrBr_pyr BrBr pyr -1 1 1 9.07 2.43 3.57
45 FI_pyr FI pyr -1 1 1 20.34 2.61 3.84
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -4.62 -0.61
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -5.37 -0.95
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -0.83 0.06
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.11 -0.15
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -0.80 0.23
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -0.84 0.39
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -1.38 0.07
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -1.23 0.45
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -0.83 0.11
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -0.46 0.54
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -1.77 -0.37
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -1.94 -0.33
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -2.18 -0.66
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -2.31 -0.59
MD 0.17 1.02
MAD 1.26 1.15
RMSD 1.87 1.83