Density functional: B3PW91
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 | -1.67 | -0.42 | -0.07 |
| 2 | NCH_PhBr | NCH | PhBr | -1 | 1 | 1 | 1.15 | -1.75 | -0.74 | -0.63 |
| 3 | NH3_PhBr | NH3 | PhBr | -1 | 1 | 1 | 2.02 | -1.69 | -0.39 | -0.39 |
| 4 | MeI_PCH | MeI | PCH | -1 | 1 | 1 | 0.85 | -1.55 | -0.26 | 0.32 |
| 5 | MeI_NCH | MeI | NCH | -1 | 1 | 1 | 1.42 | -1.55 | -0.49 | -0.18 |
| 6 | MeI_NH3 | MeI | NH3 | -1 | 1 | 1 | 2.73 | -1.22 | 0.19 | 0.41 |
| 7 | PCH_PhI | PCH | PhI | -1 | 1 | 1 | 0.92 | -1.64 | -0.31 | 0.29 |
| 8 | NCH_PhI | NCH | PhI | -1 | 1 | 1 | 1.87 | -1.67 | -0.59 | -0.24 |
| 9 | NH3_PhI | NH3 | PhI | -1 | 1 | 1 | 3.33 | -1.37 | 0.07 | 0.32 |
| 10 | PCH_F3CI | PCH | F3CI | -1 | 1 | 1 | 0.89 | -1.57 | -0.30 | 0.35 |
| 11 | NCH_F3CI | NCH | F3CI | -1 | 1 | 1 | 3.61 | -1.83 | -0.82 | -0.29 |
| 12 | NH3_F3CI | NH3 | F3CI | -1 | 1 | 1 | 5.88 | -1.16 | 0.36 | 0.71 |
| 13 | BrBr_PCH | BrBr | PCH | -1 | 1 | 1 | 1.18 | -1.60 | -0.49 | 0.16 |
| 14 | BrBr_NCH | BrBr | NCH | -1 | 1 | 1 | 3.61 | -1.79 | -0.86 | -0.42 |
| 15 | BrBr_NH3 | BrBr | NH3 | -1 | 1 | 1 | 7.29 | -0.14 | 1.42 | 1.60 |
| 16 | PCH_NBS | PCH | NBS | -1 | 1 | 1 | 1.19 | -1.84 | -0.71 | -0.01 |
| 17 | NCH_NBS | NCH | NBS | -1 | 1 | 1 | 4.32 | -2.20 | -1.25 | -0.78 |
| 18 | NH3_NBS | NH3 | NBS | -1 | 1 | 1 | 8.02 | -1.36 | 0.25 | 0.37 |
| 19 | PCH_FCl | PCH | FCl | -1 | 1 | 1 | 1.16 | -1.05 | -0.32 | 0.48 |
| 20 | NCH_FCl | NCH | FCl | -1 | 1 | 1 | 4.81 | -1.11 | -0.39 | 0.08 |
| 21 | NH3_FCl | NH3 | FCl | -1 | 1 | 1 | 10.54 | 1.72 | 3.12 | 3.24 |
| 22 | PCH_NIS | PCH | NIS | -1 | 1 | 1 | 1.53 | -1.66 | -0.55 | 0.57 |
| 23 | NCH_NIS | NCH | NIS | -1 | 1 | 1 | 5.91 | -1.70 | -0.68 | 0.08 |
| 24 | NH3_NIS | NH3 | NIS | -1 | 1 | 1 | 10.99 | -0.44 | 1.29 | 1.73 |
| 25 | PCH_FBr | PCH | FBr | -1 | 1 | 1 | 2.07 | -0.96 | -0.27 | 0.96 |
| 26 | NCH_FBr | NCH | FBr | -1 | 1 | 1 | 7.53 | -1.26 | -0.42 | 0.26 |
| 27 | NH3_FBr | NH3 | FBr | -1 | 1 | 1 | 15.30 | 0.55 | 2.05 | 2.40 |
| 28 | FI_PCH | FI | PCH | -1 | 1 | 1 | 2.74 | -0.54 | 0.18 | 1.84 |
| 29 | FI_NCH | FI | NCH | -1 | 1 | 1 | 9.33 | -0.66 | 0.27 | 1.22 |
| 30 | FI_NH3 | FI | NH3 | -1 | 1 | 1 | 17.11 | 0.65 | 2.14 | 2.95 |
| 31 | MeI_FCCH | MeI | FCCH | -1 | 1 | 1 | 0.50 | -1.26 | -0.47 | -0.40 |
| 32 | BrBr_FCCH | BrBr | FCCH | -1 | 1 | 1 | 0.74 | -1.40 | -0.66 | -0.65 |
| 33 | FI_FCCH | FI | FCCH | -1 | 1 | 1 | 0.29 | -0.63 | -0.27 | -0.31 |
| 34 | MeI_FMe | MeI | FMe | -1 | 1 | 1 | 1.70 | -2.09 | -0.44 | -0.36 |
| 35 | BrBr_FMe | BrBr | FMe | -1 | 1 | 1 | 2.87 | -2.39 | -0.90 | -0.82 |
| 36 | FI_FMe | FI | FMe | -1 | 1 | 1 | 5.97 | -2.22 | -0.76 | -0.27 |
| 37 | MeI_OCH2 | MeI | OCH2 | -1 | 1 | 1 | 2.39 | -2.19 | -0.41 | -0.18 |
| 38 | BrBr_OCH2 | BrBr | OCH2 | -1 | 1 | 1 | 4.41 | -1.97 | -0.43 | -0.13 |
| 39 | FI_OCH2 | FI | OCH2 | -1 | 1 | 1 | 9.94 | -1.32 | -0.04 | 0.86 |
| 40 | MeI_OPH3 | MeI | OPH3 | -1 | 1 | 1 | 3.34 | -2.56 | -0.44 | 0.46 |
| 41 | BrBr_OPH3 | BrBr | OPH3 | -1 | 1 | 1 | 5.95 | -2.29 | -0.57 | 0.31 |
| 42 | FI_OPH3 | FI | OPH3 | -1 | 1 | 1 | 13.36 | -1.47 | -0.13 | 1.62 |
| 43 | MeI_pyr | MeI | pyr | -1 | 1 | 1 | 3.61 | -2.36 | 0.09 | 0.60 |
| 44 | BrBr_pyr | BrBr | pyr | -1 | 1 | 1 | 9.07 | -1.58 | 1.06 | 1.54 |
| 45 | FI_pyr | FI pyr | -1 | 1 | 1 | 20.34 | -1.28 | 1.50 | 2.79 | |
| 46 | 11_benF3-benA | 11_benF3-benB | 11_benF3-benAB | 1 | 1 | -1 | 4.40 | -7.29 | 0.14 | 0.71 |
| 47 | 12_benF6-benA | 12_benF6-benB | 12_benF6-benAB | 1 | 1 | -1 | 6.12 | -8.39 | 0.01 | 0.62 |
| 48 | 19_benCl-acetoneA | 19_benCl-acetoneB | 19_benCl-acetoneAB | 1 | 1 | -1 | 1.49 | -2.41 | -0.41 | -0.49 |
| 49 | 20_benBr-acetoneA | 20_benBr-acetoneB | 20_benBr-acetoneAB | 1 | 1 | -1 | 2.43 | -2.86 | -0.52 | -0.51 |
| 50 | 21_benI-acetoneA | 21_benI-acetoneB | 21_benI-acetoneAB | 1 | 1 | -1 | 3.46 | -2.69 | -0.25 | 0.11 |
| 51 | 22_benCl-Nm3A | 22_benCl-Nm3B | 22_benCl-Nm3AB | 1 | 1 | -1 | 2.11 | -2.68 | -0.13 | -0.10 |
| 52 | 23_benBr-Nm3A | 23_benBr-Nm3B | 23_benBr-Nm3AB | 1 | 1 | -1 | 3.78 | -3.61 | -0.16 | -0.04 |
| 53 | 24_benI-Nm3A | 24_benI-Nm3B | 24_benI-Nm3AB | 1 | 1 | -1 | 5.81 | -3.76 | 0.45 | 1.04 |
| 54 | 25_benBr-mSHA | 25_benBr-mSHB | 25_benBr-mSHAB | 1 | 1 | -1 | 2.32 | -2.61 | -0.23 | -0.01 |
| 55 | 26_benI-mSHA | 26_benI-mSHB | 26_benI-mSHAB | 1 | 1 | -1 | 3.08 | -2.41 | -0.00 | 0.75 |
| 56 | 27_CH3Br-benA | 27_CH3Br-benB | 27_CH3Br-benAB | 1 | 1 | -1 | 1.81 | -3.38 | 0.17 | 0.17 |
| 57 | 28_CH3I-benA | 28_CH3I-benB | 28_CH3I-benAB | 1 | 1 | -1 | 2.48 | -3.64 | 0.60 | 0.87 |
| 58 | 29_CF3Br-benA | 29_CF3Br-benB | 29_CF3Br-benAB | 1 | 1 | -1 | 3.11 | -3.79 | 0.26 | 0.24 |
| 59 | 30_CF3I-benA | 30_CF3I-benB | 30_CF3I-benAB | 1 | 1 | -1 | 3.91 | -3.96 | 0.72 | 1.10 |
| MD | -1.94 | -0.02 | 0.45 | |||||||
| MAD | 2.04 | 0.57 | 0.70 | |||||||
| RMSD | 2.47 | 0.80 | 1.01 | |||||||