Density functional: DSD-PBEP86
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 | -0.29 | 0.10 |
2 | NCH_PhBr | NCH | PhBr | -1 | 1 | 1 | 1.15 | -0.35 | -0.07 |
3 | NH3_PhBr | NH3 | PhBr | -1 | 1 | 1 | 2.02 | -0.44 | -0.10 |
4 | MeI_PCH | MeI | PCH | -1 | 1 | 1 | 0.85 | -0.12 | 0.33 |
5 | MeI_NCH | MeI | NCH | -1 | 1 | 1 | 1.42 | -0.09 | 0.25 |
6 | MeI_NH3 | MeI | NH3 | -1 | 1 | 1 | 2.73 | -0.06 | 0.35 |
7 | PCH_PhI | PCH | PhI | -1 | 1 | 1 | 0.92 | -0.16 | 0.31 |
8 | NCH_PhI | NCH | PhI | -1 | 1 | 1 | 1.87 | -0.15 | 0.21 |
9 | NH3_PhI | NH3 | PhI | -1 | 1 | 1 | 3.33 | -0.10 | 0.34 |
10 | PCH_F3CI | PCH | F3CI | -1 | 1 | 1 | 0.89 | -0.10 | 0.38 |
11 | NCH_F3CI | NCH | F3CI | -1 | 1 | 1 | 3.61 | -0.15 | 0.27 |
12 | NH3_F3CI | NH3 | F3CI | -1 | 1 | 1 | 5.88 | -0.09 | 0.44 |
13 | BrBr_PCH | BrBr | PCH | -1 | 1 | 1 | 1.18 | -0.17 | 0.31 |
14 | BrBr_NCH | BrBr | NCH | -1 | 1 | 1 | 3.61 | -0.25 | 0.14 |
15 | BrBr_NH3 | BrBr | NH3 | -1 | 1 | 1 | 7.29 | -0.01 | 0.50 |
16 | PCH_NBS | PCH | NBS | -1 | 1 | 1 | 1.19 | -0.36 | 0.15 |
17 | NCH_NBS | NCH | NBS | -1 | 1 | 1 | 4.32 | -0.56 | -0.15 |
18 | NH3_NBS | NH3 | NBS | -1 | 1 | 1 | 8.02 | -0.63 | -0.11 |
19 | PCH_FCl | PCH | FCl | -1 | 1 | 1 | 1.16 | 0.05 | 0.51 |
20 | NCH_FCl | NCH | FCl | -1 | 1 | 1 | 4.81 | 0.17 | 0.52 |
21 | NH3_FCl | NH3 | FCl | -1 | 1 | 1 | 10.54 | 1.04 | 1.53 |
22 | PCH_NIS | PCH | NIS | -1 | 1 | 1 | 1.53 | -0.07 | 0.57 |
23 | NCH_NIS | NCH | NIS | -1 | 1 | 1 | 5.91 | -0.02 | 0.52 |
24 | NH3_NIS | NH3 | NIS | -1 | 1 | 1 | 10.99 | 0.22 | 0.91 |
25 | PCH_FBr | PCH | FBr | -1 | 1 | 1 | 2.07 | -0.05 | 0.63 |
26 | NCH_FBr | NCH | FBr | -1 | 1 | 1 | 7.53 | -0.14 | 0.36 |
27 | NH3_FBr | NH3 | FBr | -1 | 1 | 1 | 15.30 | 0.18 | 0.83 |
28 | FI_PCH | FI | PCH | -1 | 1 | 1 | 2.74 | 0.45 | 1.34 |
29 | FI_NCH | FI | NCH | -1 | 1 | 1 | 9.33 | 0.55 | 1.20 |
30 | FI_NH3 | FI | NH3 | -1 | 1 | 1 | 17.11 | 0.92 | 1.76 |
31 | MeI_FCCH | MeI | FCCH | -1 | 1 | 1 | 0.50 | -0.20 | -0.01 |
32 | BrBr_FCCH | BrBr | FCCH | -1 | 1 | 1 | 0.74 | -0.31 | -0.13 |
33 | FI_FCCH | FI | FCCH | -1 | 1 | 1 | 0.29 | -0.10 | -0.03 |
34 | MeI_FMe | MeI | FMe | -1 | 1 | 1 | 1.70 | -0.34 | 0.09 |
35 | BrBr_FMe | BrBr | FMe | -1 | 1 | 1 | 2.87 | -0.51 | -0.10 |
36 | FI_FMe | FI | FMe | -1 | 1 | 1 | 5.97 | -0.35 | 0.21 |
37 | MeI_OCH2 | MeI | OCH2 | -1 | 1 | 1 | 2.39 | -0.26 | 0.26 |
38 | BrBr_OCH2 | BrBr | OCH2 | -1 | 1 | 1 | 4.41 | -0.31 | 0.21 |
39 | FI_OCH2 | FI | OCH2 | -1 | 1 | 1 | 9.94 | 0.10 | 0.82 |
40 | MeI_OPH3 | MeI | OPH3 | -1 | 1 | 1 | 3.34 | -0.44 | 0.36 |
41 | BrBr_OPH3 | BrBr | OPH3 | -1 | 1 | 1 | 5.95 | -0.57 | 0.16 |
42 | FI_OPH3 | FI | OPH3 | -1 | 1 | 1 | 13.36 | 0.13 | 1.16 |
43 | MeI_pyr | MeI | pyr | -1 | 1 | 1 | 3.61 | -0.29 | 0.42 |
44 | BrBr_pyr | BrBr | pyr | -1 | 1 | 1 | 9.07 | -0.18 | 0.65 |
45 | FI_pyr | FI pyr | -1 | 1 | 1 | 20.34 | 0.74 | 1.98 | |
46 | 11_benF3-benA | 11_benF3-benB | 11_benF3-benAB | 1 | 1 | -1 | 4.40 | -1.30 | 0.53 |
47 | 12_benF6-benA | 12_benF6-benB | 12_benF6-benAB | 1 | 1 | -1 | 6.12 | -1.52 | 0.55 |
48 | 19_benCl-acetoneA | 19_benCl-acetoneB | 19_benCl-acetoneAB | 1 | 1 | -1 | 1.49 | -0.55 | -0.08 |
49 | 20_benBr-acetoneA | 20_benBr-acetoneB | 20_benBr-acetoneAB | 1 | 1 | -1 | 2.43 | -0.73 | -0.16 |
50 | 21_benI-acetoneA | 21_benI-acetoneB | 21_benI-acetoneAB | 1 | 1 | -1 | 3.46 | -0.50 | 0.19 |
51 | 22_benCl-Nm3A | 22_benCl-Nm3B | 22_benCl-Nm3AB | 1 | 1 | -1 | 2.11 | -0.54 | 0.08 |
52 | 23_benBr-Nm3A | 23_benBr-Nm3B | 23_benBr-Nm3AB | 1 | 1 | -1 | 3.78 | -0.90 | -0.02 |
53 | 24_benI-Nm3A | 24_benI-Nm3B | 24_benI-Nm3AB | 1 | 1 | -1 | 5.81 | -0.51 | 0.70 |
54 | 25_benBr-mSHA | 25_benBr-mSHB | 25_benBr-mSHAB | 1 | 1 | -1 | 2.32 | -0.63 | 0.01 |
55 | 26_benI-mSHA | 26_benI-mSHB | 26_benI-mSHAB | 1 | 1 | -1 | 3.08 | -0.32 | 0.47 |
56 | 27_CH3Br-benA | 27_CH3Br-benB | 27_CH3Br-benAB | 1 | 1 | -1 | 1.81 | -0.59 | 0.19 |
57 | 28_CH3I-benA | 28_CH3I-benB | 28_CH3I-benAB | 1 | 1 | -1 | 2.48 | -0.46 | 0.50 |
58 | 29_CF3Br-benA | 29_CF3Br-benB | 29_CF3Br-benAB | 1 | 1 | -1 | 3.11 | -0.74 | 0.18 |
59 | 30_CF3I-benA | 30_CF3I-benB | 30_CF3I-benAB | 1 | 1 | -1 | 3.91 | -0.49 | 0.64 |
MD | -0.23 | 0.41 | |||||||
MAD | 0.38 | 0.44 | |||||||
RMSD | 0.49 | 0.61 |