Density functional: O3LYP
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 | -1.20 | -0.00 | 0.85 |
| 2 | NCH_PhBr | NCH | PhBr | -1 | 1 | 1 | 1.15 | -1.11 | -0.21 | 0.04 |
| 3 | NH3_PhBr | NH3 | PhBr | -1 | 1 | 1 | 2.02 | -1.13 | -0.06 | 0.15 |
| 4 | MeI_PCH | MeI | PCH | -1 | 1 | 1 | 0.85 | -1.16 | 0.08 | 1.54 |
| 5 | MeI_NCH | MeI | NCH | -1 | 1 | 1 | 1.42 | -0.94 | 0.00 | 0.61 |
| 6 | MeI_NH3 | MeI | NH3 | -1 | 1 | 1 | 2.73 | -0.70 | 0.49 | 1.08 |
| 7 | PCH_PhI | PCH | PhI | -1 | 1 | 1 | 0.92 | -1.26 | 0.02 | 1.51 |
| 8 | NCH_PhI | NCH | PhI | -1 | 1 | 1 | 1.87 | -1.09 | -0.13 | 0.53 |
| 9 | NH3_PhI | NH3 | PhI | -1 | 1 | 1 | 3.33 | -0.89 | 0.33 | 0.96 |
| 10 | PCH_F3CI | PCH | F3CI | -1 | 1 | 1 | 0.89 | -1.19 | 0.03 | 1.66 |
| 11 | NCH_F3CI | NCH | F3CI | -1 | 1 | 1 | 3.61 | -1.34 | -0.43 | 0.50 |
| 12 | NH3_F3CI | NH3 | F3CI | -1 | 1 | 1 | 5.88 | -0.72 | 0.61 | 1.41 |
| 13 | BrBr_PCH | BrBr | PCH | -1 | 1 | 1 | 1.18 | -1.06 | -0.00 | 1.41 |
| 14 | BrBr_NCH | BrBr | NCH | -1 | 1 | 1 | 3.61 | -1.06 | -0.25 | 0.42 |
| 15 | BrBr_NH3 | BrBr | NH3 | -1 | 1 | 1 | 7.29 | 0.91 | 2.29 | 2.69 |
| 16 | PCH_NBS | PCH | NBS | -1 | 1 | 1 | 1.19 | -1.32 | -0.25 | 1.25 |
| 17 | NCH_NBS | NCH | NBS | -1 | 1 | 1 | 4.32 | -1.51 | -0.66 | 0.03 |
| 18 | NH3_NBS | NH3 | NBS | -1 | 1 | 1 | 8.02 | -0.50 | 0.93 | 1.25 |
| 19 | PCH_FCl | PCH | FCl | -1 | 1 | 1 | 1.16 | -0.27 | 0.41 | 1.74 |
| 20 | NCH_FCl | NCH | FCl | -1 | 1 | 1 | 4.81 | -0.11 | 0.50 | 1.05 |
| 21 | NH3_FCl | NH3 | FCl | -1 | 1 | 1 | 10.54 | 3.57 | 4.84 | 4.95 |
| 22 | PCH_NIS | PCH | NIS | -1 | 1 | 1 | 1.53 | -1.28 | -0.23 | 2.38 |
| 23 | NCH_NIS | NCH | NIS | -1 | 1 | 1 | 5.91 | -1.10 | -0.17 | 1.09 |
| 24 | NH3_NIS | NH3 | NIS | -1 | 1 | 1 | 10.99 | 0.31 | 1.92 | 2.83 |
| 25 | PCH_FBr | PCH | FBr | -1 | 1 | 1 | 2.07 | -0.20 | 0.43 | 2.94 |
| 26 | NCH_FBr | NCH | FBr | -1 | 1 | 1 | 7.53 | -0.16 | 0.60 | 1.59 |
| 27 | NH3_FBr | NH3 | FBr | -1 | 1 | 1 | 15.30 | 2.29 | 3.71 | 4.26 |
| 28 | FI_PCH | FI | PCH | -1 | 1 | 1 | 2.74 | -0.00 | 0.64 | 4.60 |
| 29 | FI_NCH | FI | NCH | -1 | 1 | 1 | 9.33 | 0.27 | 1.14 | 2.78 |
| 30 | FI_NH3 | FI | NH3 | -1 | 1 | 1 | 17.11 | 1.83 | 3.25 | 4.66 |
| 31 | MeI_FCCH | MeI | FCCH | -1 | 1 | 1 | 0.50 | -0.52 | 0.17 | 0.33 |
| 32 | BrBr_FCCH | BrBr | FCCH | -1 | 1 | 1 | 0.74 | -0.64 | 0.00 | 0.06 |
| 33 | FI_FCCH | FI | FCCH | -1 | 1 | 1 | 0.29 | -0.05 | 0.24 | 0.21 |
| 34 | MeI_FMe | MeI | FMe | -1 | 1 | 1 | 1.70 | -1.27 | 0.24 | 0.59 |
| 35 | BrBr_FMe | BrBr | FMe | -1 | 1 | 1 | 2.87 | -1.43 | -0.08 | 0.14 |
| 36 | FI_FMe | FI | FMe | -1 | 1 | 1 | 5.97 | -1.31 | -0.01 | 0.94 |
| 37 | MeI_OCH2 | MeI | OCH2 | -1 | 1 | 1 | 2.39 | -1.49 | 0.18 | 0.85 |
| 38 | BrBr_OCH2 | BrBr | OCH2 | -1 | 1 | 1 | 4.41 | -0.98 | 0.44 | 1.00 |
| 39 | FI_OCH2 | FI | OCH2 | -1 | 1 | 1 | 9.94 | -0.25 | 0.93 | 2.59 |
| 40 | MeI_OPH3 | MeI | OPH3 | -1 | 1 | 1 | 3.34 | -1.99 | -0.05 | 2.14 |
| 41 | BrBr_OPH3 | BrBr | OPH3 | -1 | 1 | 1 | 5.95 | -1.43 | 0.11 | 1.81 |
| 42 | FI_OPH3 | FI | OPH3 | -1 | 1 | 1 | 13.36 | -0.65 | 0.54 | 4.24 |
| 43 | MeI_pyr | MeI | pyr | -1 | 1 | 1 | 3.61 | -1.68 | 0.43 | 1.53 |
| 44 | BrBr_pyr | BrBr | pyr | -1 | 1 | 1 | 9.07 | -0.21 | 2.13 | 3.10 |
| 45 | FI_pyr | FI pyr | -1 | 1 | 1 | 20.34 | 0.25 | 2.76 | 5.47 | |
| 46 | 11_benF3-benA | 11_benF3-benB | 11_benF3-benAB | 1 | 1 | -1 | 4.40 | -6.46 | -0.71 | 0.28 |
| 47 | 12_benF6-benA | 12_benF6-benB | 12_benF6-benAB | 1 | 1 | -1 | 6.12 | -7.28 | -0.72 | 0.34 |
| 48 | 19_benCl-acetoneA | 19_benCl-acetoneB | 19_benCl-acetoneAB | 1 | 1 | -1 | 1.49 | -1.55 | 0.10 | 0.15 |
| 49 | 20_benBr-acetoneA | 20_benBr-acetoneB | 20_benBr-acetoneAB | 1 | 1 | -1 | 2.43 | -2.07 | -0.04 | 0.23 |
| 50 | 21_benI-acetoneA | 21_benI-acetoneB | 21_benI-acetoneAB | 1 | 1 | -1 | 3.46 | -1.98 | 0.17 | 1.02 |
| 51 | 22_benCl-Nm3A | 22_benCl-Nm3B | 22_benCl-Nm3AB | 1 | 1 | -1 | 2.11 | -1.83 | 0.24 | 0.47 |
| 52 | 23_benBr-Nm3A | 23_benBr-Nm3B | 23_benBr-Nm3AB | 1 | 1 | -1 | 3.78 | -2.77 | 0.10 | 0.75 |
| 53 | 24_benI-Nm3A | 24_benI-Nm3B | 24_benI-Nm3AB | 1 | 1 | -1 | 5.81 | -3.02 | 0.62 | 2.26 |
| 54 | 25_benBr-mSHA | 25_benBr-mSHB | 25_benBr-mSHAB | 1 | 1 | -1 | 2.32 | -2.00 | 0.13 | 0.92 |
| 55 | 26_benI-mSHA | 26_benI-mSHB | 26_benI-mSHAB | 1 | 1 | -1 | 3.08 | -1.95 | 0.21 | 2.15 |
| 56 | 27_CH3Br-benA | 27_CH3Br-benB | 27_CH3Br-benAB | 1 | 1 | -1 | 1.81 | -2.85 | 0.15 | 0.66 |
| 57 | 28_CH3I-benA | 28_CH3I-benB | 28_CH3I-benAB | 1 | 1 | -1 | 2.48 | -3.28 | 0.39 | 1.48 |
| 58 | 29_CF3Br-benA | 29_CF3Br-benB | 29_CF3Br-benAB | 1 | 1 | -1 | 3.11 | -3.30 | 0.22 | 0.79 |
| 59 | 30_CF3I-benA | 30_CF3I-benB | 30_CF3I-benAB | 1 | 1 | -1 | 3.91 | -3.70 | 0.43 | 1.87 |
| MD | -1.18 | 0.49 | 1.54 | |||||||
| MAD | 1.50 | 0.63 | 1.54 | |||||||
| RMSD | 2.02 | 1.15 | 2.04 | |||||||