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

HAL59 results

Density functional: revTPSS

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 -1.05 -0.10 -0.07
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -1.13 -0.40 -0.41
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -0.83 0.05 0.02
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.88 0.09 0.22
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.88 -0.13 -0.04
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.21 0.73 0.81
7 PCH_PhI PCH PhI -1 1 1 0.92 -0.96 0.06 0.19
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.99 -0.22 -0.10
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.32 0.66 0.75
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.84 0.12 0.29
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -1.01 -0.29 -0.06
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 0.30 1.35 1.47
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -0.71 0.13 0.35
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -0.68 -0.03 0.18
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 2.34 3.42 3.44
16 PCH_NBS PCH NBS -1 1 1 1.19 -0.98 -0.12 0.13
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.26 -0.58 -0.36
18 NH3_NBS NH3 NBS -1 1 1 8.02 0.45 1.59 1.57
19 PCH_FCl PCH FCl -1 1 1 1.16 0.16 0.71 1.08
20 NCH_FCl NCH FCl -1 1 1 4.81 0.43 0.92 1.18
21 NH3_FCl NH3 FCl -1 1 1 10.54 4.99 5.98 5.97
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.70 0.15 0.62
23 NCH_NIS NCH NIS -1 1 1 5.91 -0.67 0.07 0.42
24 NH3_NIS NH3 NIS -1 1 1 10.99 1.43 2.69 2.79
25 PCH_FBr PCH FBr -1 1 1 2.07 0.58 1.09 1.71
26 NCH_FBr NCH FBr -1 1 1 7.53 0.54 1.14 1.48
27 NH3_FBr NH3 FBr -1 1 1 15.30 3.46 4.56 4.62
28 FI_PCH FI PCH -1 1 1 2.74 1.03 1.55 2.41
29 FI_NCH FI NCH -1 1 1 9.33 1.05 1.73 2.19
30 FI_NH3 FI NH3 -1 1 1 17.11 3.00 4.09 4.40
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.75 -0.19 -0.20
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.93 -0.40 -0.44
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.24 0.01 -0.01
34 MeI_FMe MeI FMe -1 1 1 1.70 -1.18 0.01 -0.09
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.05 0.03 -0.05
36 FI_FMe FI FMe -1 1 1 5.97 -0.50 0.53 0.70
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -1.20 0.10 0.03
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -0.12 1.00 1.03
39 FI_OCH2 FI OCH2 -1 1 1 9.94 0.92 1.84 2.23
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -1.44 0.09 0.38
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -0.43 0.82 1.17
42 FI_OPH3 FI OPH3 -1 1 1 13.36 0.49 1.43 2.32
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.24 0.47 0.62
44 BrBr_pyr BrBr pyr -1 1 1 9.07 1.12 3.01 3.10
45 FI_pyr FI pyr -1 1 1 20.34 1.28 3.28 3.76
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -5.53 -0.50 -0.00
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -6.47 -0.76 -0.28
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -1.54 -0.16 -0.24
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.92 -0.26 -0.38
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -1.60 0.12 0.17
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.67 0.11 0.09
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -2.38 -0.00 -0.04
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -2.22 0.70 0.81
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -1.62 0.10 0.03
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -1.26 0.46 0.67
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -2.43 0.01 -0.15
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -2.58 0.36 0.23
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -2.79 0.05 -0.23
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -2.84 0.45 0.29
MD -0.62 0.74 0.89
MAD 1.42 0.88 1.00
RMSD 1.89 1.52 1.65