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 | 01 | 01a | -1 | 2 | 3.133 | -1.22 | -0.44 | -0.61 | ||
| 2 | 02 | 02a | -1 | 2 | 4.989 | -1.04 | -0.39 | -0.62 | ||
| 3 | 03 | 03a | -1 | 2 | 18.753 | -2.34 | -0.20 | -0.62 | ||
| 4 | 04 | 04a | -1 | 2 | 16.062 | -3.00 | -0.71 | -1.17 | ||
| 5 | 05 | 05a | -1 | 2 | 20.641 | -3.95 | -1.05 | -1.42 | ||
| 6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -4.13 | -0.83 | -1.11 |
| 7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -4.89 | -1.29 | -1.64 |
| 8 | 08 | 08a | -1 | 2 | 0.527 | -0.79 | -0.17 | -0.13 | ||
| 9 | 09 | 09a | -1 | 2 | 1.472 | -1.50 | 0.43 | -0.02 | ||
| 10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -2.05 | -0.19 | -0.35 |
| 11 | 11 | 11a | -1 | 2 | 2.654 | -4.94 | -0.23 | 0.51 | ||
| 12 | 12 | 12a | -1 | 2 | 4.255 | -5.03 | 0.03 | 0.41 | ||
| 13 | 13 | 13a | -1 | 2 | 9.805 | -7.21 | 0.15 | 0.10 | ||
| 14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -6.75 | 0.07 | 0.94 |
| 15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -9.02 | 1.19 | 1.25 |
| 16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.03 | -0.17 | -0.25 |
| 17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.68 | 0.19 | -0.09 |
| 18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.83 | 0.05 | -0.14 |
| 19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.88 | 0.59 | 0.28 |
| 20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -3.01 | 0.03 | -0.03 |
| 21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -4.19 | -0.19 | -0.23 |
| 22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -4.16 | -0.53 | -1.01 |
| MD | -3.44 | -0.17 | -0.27 | |||||||
| MAD | 3.44 | 0.41 | 0.59 | |||||||
| RMSD | 4.07 | 0.56 | 0.76 | |||||||