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 | 01A | 01B | 01 | 1 | 1 | -1 | 4.92 | -0.93 | -0.29 | -0.52 |
| 2 | 02A | 02B | 02 | 1 | 1 | -1 | 5.59 | -1.54 | -0.51 | -0.81 |
| 3 | 03A | 03B | 03 | 1 | 1 | -1 | 6.91 | -1.17 | -0.18 | -0.40 |
| 4 | 04A | 04B | 04 | 1 | 1 | -1 | 8.10 | -1.82 | -0.18 | -0.71 |
| 5 | 05A | 05B | 05 | 1 | 1 | -1 | 5.76 | -1.83 | -0.60 | -0.84 |
| 6 | 06A | 06B | 06 | 1 | 1 | -1 | 7.55 | -1.94 | -0.31 | -0.54 |
| 7 | 07A | 07B | 07 | 1 | 1 | -1 | 8.23 | -2.31 | -0.32 | -0.72 |
| 8 | 08A | 08B | 08 | 1 | 1 | -1 | 5.01 | -1.18 | -0.41 | -0.61 |
| 9 | 09A | 09B | 09 | 1 | 1 | -1 | 3.06 | -1.85 | -0.47 | -0.65 |
| 10 | 10A | 10B | 10 | 1 | 1 | -1 | 4.16 | -2.34 | -0.49 | -0.83 |
| 11 | 11A | 11B | 11 | 1 | 1 | -1 | 5.42 | -3.10 | -0.30 | -0.84 |
| 12 | 12A | 12B | 12 | 1 | 1 | -1 | 7.27 | -1.62 | -0.32 | -0.71 |
| 13 | 13A | 13B | 13 | 1 | 1 | -1 | 6.19 | -2.70 | -0.75 | -1.01 |
| 14 | 14A | 14B | 14 | 1 | 1 | -1 | 7.45 | -2.81 | -0.60 | -0.76 |
| 15 | 15A | 15B | 15 | 1 | 1 | -1 | 8.63 | -3.41 | -0.49 | -0.81 |
| 16 | 16A | 16B | 16 | 1 | 1 | -1 | 5.12 | -1.58 | -0.55 | -0.74 |
| 17 | 17A | 17B | 17 | 1 | 1 | -1 | 17.18 | -3.63 | -0.77 | -1.12 |
| 18 | 18A | 18B | 18 | 1 | 1 | -1 | 6.86 | -1.48 | -0.31 | -0.50 |
| 19 | 19A | 19B | 19 | 1 | 1 | -1 | 7.41 | -2.13 | -0.53 | -0.65 |
| 20 | 20A | 20B | 20 | 1 | 1 | -1 | 19.09 | -2.34 | -0.07 | -0.47 |
| 21 | 21A | 21B | 21 | 1 | 1 | -1 | 16.26 | -2.98 | -0.56 | -1.01 |
| 22 | 22A | 22B | 22 | 1 | 1 | -1 | 19.49 | -2.99 | -0.45 | -0.83 |
| 23 | 23A | 23B | 23 | 1 | 1 | -1 | 19.19 | -3.29 | -0.62 | -1.02 |
| 24 | 24A | 24B | 24 | 1 | 1 | -1 | 2.82 | -4.29 | -0.30 | 0.53 |
| 25 | 25A | 25B | 25 | 1 | 1 | -1 | 3.90 | -4.82 | -0.45 | 0.29 |
| 26 | 26A | 26B | 26 | 1 | 1 | -1 | 9.83 | -7.29 | 0.29 | 0.17 |
| 27 | 27A | 27B | 27 | 1 | 1 | -1 | 3.44 | -4.59 | -0.36 | 0.41 |
| 28 | 28A | 28B | 28 | 1 | 1 | -1 | 5.71 | -5.91 | -0.03 | 0.49 |
| 29 | 29A | 29B | 29 | 1 | 1 | -1 | 6.82 | -5.71 | 0.15 | 0.58 |
| 30 | 30A | 30B | 30 | 1 | 1 | -1 | 1.43 | -2.59 | -0.24 | 0.19 |
| 31 | 31A | 31B | 31 | 1 | 1 | -1 | 3.38 | -3.22 | 0.03 | 0.13 |
| 32 | 32A | 32B | 32 | 1 | 1 | -1 | 3.74 | -3.14 | -0.28 | -0.15 |
| 33 | 33A | 33B | 33 | 1 | 1 | -1 | 1.87 | -2.94 | -0.41 | -0.08 |
| 34 | 34A | 34B | 34 | 1 | 1 | -1 | 3.78 | -4.66 | 0.70 | 0.12 |
| 35 | 35A | 35B | 35 | 1 | 1 | -1 | 2.61 | -3.45 | 0.21 | -0.13 |
| 36 | 36A | 36B | 36 | 1 | 1 | -1 | 1.78 | -2.75 | -0.23 | -0.33 |
| 37 | 37A | 37B | 37 | 1 | 1 | -1 | 2.40 | -3.58 | -0.19 | -0.41 |
| 38 | 38A | 38B | 38 | 1 | 1 | -1 | 3.00 | -3.99 | -0.00 | -0.29 |
| 39 | 39A | 39B | 39 | 1 | 1 | -1 | 3.58 | -4.19 | 0.26 | 0.21 |
| 40 | 40A | 40B | 40 | 1 | 1 | -1 | 2.90 | -3.44 | 0.08 | 0.05 |
| 41 | 41A | 41B | 41 | 1 | 1 | -1 | 4.85 | -5.16 | 1.01 | 0.44 |
| 42 | 42A | 42B | 42 | 1 | 1 | -1 | 4.14 | -4.90 | 0.40 | 0.04 |
| 43 | 43A | 43B | 43 | 1 | 1 | -1 | 3.71 | -4.15 | 0.20 | -0.10 |
| 44 | 44A | 44B | 44 | 1 | 1 | -1 | 2.01 | -2.51 | 0.36 | -0.03 |
| 45 | 45A | 45B | 45 | 1 | 1 | -1 | 1.75 | -2.48 | -0.32 | -0.30 |
| 46 | 46A | 46B | 46 | 1 | 1 | -1 | 4.26 | -4.60 | 0.76 | -0.01 |
| 47 | 47A | 47B | 47 | 1 | 1 | -1 | 2.88 | -3.28 | -0.14 | -0.22 |
| 48 | 48A | 48B | 48 | 1 | 1 | -1 | 3.54 | -3.43 | -0.14 | -0.38 |
| 49 | 49A | 49B | 49 | 1 | 1 | -1 | 3.33 | -3.22 | 0.00 | -0.12 |
| 50 | 50A | 50B | 50 | 1 | 1 | -1 | 2.87 | -1.98 | 0.27 | -0.00 |
| 51 | 51A | 51B | 51 | 1 | 1 | -1 | 1.52 | -1.04 | -0.20 | -0.31 |
| 52 | 52A | 52B | 52 | 1 | 1 | -1 | 4.71 | -2.88 | 0.01 | -0.26 |
| 53 | 53A | 53B | 53 | 1 | 1 | -1 | 4.36 | -2.87 | -0.23 | -0.53 |
| 54 | 54A | 54B | 54 | 1 | 1 | -1 | 3.28 | -1.64 | 0.31 | 0.01 |
| 55 | 55A | 55B | 55 | 1 | 1 | -1 | 4.19 | -2.70 | 0.31 | 0.06 |
| 56 | 56A | 56B | 56 | 1 | 1 | -1 | 3.23 | -2.87 | 0.16 | -0.01 |
| 57 | 57A | 57B | 57 | 1 | 1 | -1 | 5.28 | -3.83 | 0.36 | 0.22 |
| 58 | 58A | 58B | 58 | 1 | 1 | -1 | 4.15 | -2.68 | -0.71 | -0.97 |
| 59 | 59A | 59B | 59 | 1 | 1 | -1 | 2.85 | -0.86 | -0.26 | -0.44 |
| 60 | 60A | 60B | 60 | 1 | 1 | -1 | 4.87 | -1.67 | 0.09 | -0.29 |
| 61 | 61A | 61B | 61 | 1 | 1 | -1 | 2.91 | -3.79 | -0.01 | -0.45 |
| 62 | 62A | 62B | 62 | 1 | 1 | -1 | 3.53 | -4.01 | 0.21 | -0.35 |
| 63 | 63A | 63B | 63 | 1 | 1 | -1 | 3.80 | -3.71 | -0.03 | -0.11 |
| 64 | 64A | 64B | 64 | 1 | 1 | -1 | 3.00 | -2.78 | -0.03 | -0.42 |
| 65 | 65A | 65B | 65 | 1 | 1 | -1 | 3.99 | -1.42 | -0.42 | -0.42 |
| 66 | 66A | 66B | 66 | 1 | 1 | -1 | 3.97 | -3.25 | -0.45 | -0.66 |
| MD | -3.02 | -0.14 | -0.32 | |||||||
| MAD | 3.02 | 0.33 | 0.44 | |||||||
| RMSD | 3.28 | 0.39 | 0.53 | |||||||