Density functional: rPW86PBE
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 | 5.92 | 0.59 | 0.90 |
2 | 2p | 1b | -1 | 1 | 2.97 | 6.10 | 0.75 | 0.91 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.54 | 0.64 | 0.96 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.88 | 0.54 | 0.80 |
5 | 2p | 1p | -1 | 1 | 2.02 | 3.98 | 0.64 | 0.54 |
6 | 2p | 2a | -1 | 1 | 3.14 | 0.28 | 0.11 | 0.34 |
7 | 2p | 5z | -1 | 1 | 0.57 | 7.87 | -0.47 | -0.13 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.61 | -0.20 | -0.27 |
9 | 2p | 7a | -1 | 1 | 7.26 | 3.23 | 1.62 | 1.95 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.54 | 0.70 | 1.11 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.16 | 0.77 | 0.96 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.30 | 1.37 | 1.33 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.32 | -0.52 | -0.24 |
14 | 2p | 9a | -1 | 1 | 5.15 | 2.18 | 0.56 | 0.85 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.27 | -0.04 | 0.00 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.69 | 0.17 | 0.13 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.76 | -0.26 | -0.31 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.24 | 0.31 | 0.35 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.60 | 0.41 | 0.51 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.74 | -0.77 | -0.66 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.25 | 0.67 | 0.59 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.58 | 0.18 | 0.28 |
23 | 2p | 3b | -1 | 1 | 6.09 | 0.01 | 0.17 | 0.28 |
MD | 1.71 | 0.34 | 0.49 | |||||
MAD | 2.13 | 0.54 | 0.63 | |||||
RMSD | 3.06 | 0.66 | 0.77 |