Density functional: N12
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) | ||
---|---|---|---|---|---|---|---|
1 | 2p | 1a | -1 | 1 | 4.87 | 7.99 | -0.15 |
2 | 2p | 1b | -1 | 1 | 2.97 | 8.20 | 0.59 |
3 | 2p | 1c | -1 | 1 | 8.90 | 6.20 | 0.60 |
4 | 2p | 1g | -1 | 1 | 2.22 | 3.16 | -0.53 |
5 | 2p | 1p | -1 | 1 | 2.02 | 5.22 | 0.22 |
6 | 2p | 2a | -1 | 1 | 3.14 | 0.41 | -0.07 |
7 | 2p | 5z | -1 | 1 | 0.57 | 10.60 | -1.39 |
8 | 2p | 6p | -1 | 1 | 3.32 | -1.10 | -0.45 |
9 | 2p | 7a | -1 | 1 | 7.26 | 3.24 | 0.52 |
10 | 2p | aa | -1 | 1 | 3.96 | 4.09 | -1.09 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.51 | -0.47 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.77 | 0.78 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.11 | -0.36 |
14 | 2p | 9a | -1 | 1 | 5.15 | 2.20 | -0.65 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.25 | -0.01 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.79 | 0.63 |
17 | 2p | 7p | -1 | 1 | 3.90 | -1.49 | -0.75 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.75 | -0.16 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.11 | 0.24 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.97 | -1.04 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.20 | 0.76 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.42 | 1.08 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.06 | 0.28 |
MD | 2.05 | -0.06 | |||||
MAD | 2.65 | 0.56 | |||||
RMSD | 3.96 | 0.66 |