Density functional: B1B95
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 | 2p | 1a | -1 | 1 | 4.87 | 5.55 | 0.00 | 0.23 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.50 | 1.35 | 0.99 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.10 | 1.35 | 1.35 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.90 | 0.26 | 0.70 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.81 | 0.25 | 0.03 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.12 | -0.49 | -0.03 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 7.82 | -0.26 | -0.73 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.56 | -0.08 | -0.18 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.71 | 0.76 | 1.36 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 2.27 | -1.54 | -0.29 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.38 | 0.57 | 1.15 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.08 | 1.04 | 1.11 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | 0.16 | -0.07 | 0.32 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.74 | -0.30 | 0.32 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.80 | 0.64 | 0.56 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.30 | 0.73 | 0.61 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.98 | -0.42 | -0.46 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.37 | 0.08 | 0.25 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.70 | 0.24 | 0.50 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.99 | -0.32 | -0.41 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.57 | 0.90 | 0.95 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.12 | 0.60 | 0.93 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.48 | 0.75 | 0.81 |
| MD | 1.73 | 0.26 | 0.44 | |||||
| MAD | 2.09 | 0.57 | 0.62 | |||||
| RMSD | 3.00 | 0.71 | 0.73 | |||||