Density functional: revTPSS
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 | 5.30 | -0.31 | 0.05 |
2 | 2p | 1b | -1 | 1 | 2.97 | 6.35 | 1.00 | 0.93 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.35 | 0.32 | 0.63 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.41 | -0.14 | 0.22 |
5 | 2p | 1p | -1 | 1 | 2.02 | 3.63 | 0.12 | 0.03 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.58 | -0.85 | -0.51 |
7 | 2p | 5z | -1 | 1 | 0.57 | 8.29 | -0.05 | -0.10 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.74 | -0.33 | -0.37 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.18 | 0.39 | 0.83 |
10 | 2p | aa | -1 | 1 | 3.96 | 2.91 | -0.47 | 0.33 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.53 | -0.06 | 0.30 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.48 | 0.45 | 0.52 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.64 | -0.90 | -0.53 |
14 | 2p | 9a | -1 | 1 | 5.15 | 1.35 | -0.50 | -0.06 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.26 | -0.00 | -0.00 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.98 | -0.07 | -0.10 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.95 | -0.43 | -0.46 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.89 | -0.38 | -0.29 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.08 | -0.07 | 0.09 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.71 | -0.79 | -0.72 |
21 | 2p | 1m | -1 | 1 | 5.60 | -0.10 | 0.32 | 0.25 |
22 | 2p | 2h | -1 | 1 | 10.42 | -2.20 | -0.40 | -0.26 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.23 | -0.01 | 0.07 |
MD | 1.32 | -0.14 | 0.04 | |||||
MAD | 2.05 | 0.36 | 0.33 | |||||
RMSD | 2.96 | 0.46 | 0.43 |