Density functional: DSD-BLYP
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 | 2.76 | 0.48 | 0.51 |
2 | 2p | 1b | -1 | 1 | 2.97 | 3.03 | 0.88 | 0.74 |
3 | 2p | 1c | -1 | 1 | 8.90 | 2.12 | 0.53 | 0.53 |
4 | 2p | 1g | -1 | 1 | 2.22 | 1.20 | 0.11 | 0.25 |
5 | 2p | 1p | -1 | 1 | 2.02 | 2.10 | 0.60 | 0.51 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.15 | -0.29 | -0.13 |
7 | 2p | 5z | -1 | 1 | 0.57 | 3.13 | -0.21 | -0.46 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.22 | -0.03 | -0.03 |
9 | 2p | 7a | -1 | 1 | 7.26 | 1.69 | 0.91 | 1.10 |
10 | 2p | aa | -1 | 1 | 3.96 | 1.50 | -0.03 | 0.36 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.74 | 0.43 | 0.58 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.12 | 1.08 | 1.10 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.38 | -0.50 | -0.33 |
14 | 2p | 9a | -1 | 1 | 5.15 | 0.93 | 0.12 | 0.32 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.25 | 0.16 | 0.15 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.08 | 0.33 | 0.33 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.38 | -0.14 | -0.12 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.19 | 0.02 | 0.05 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.44 | -0.03 | 0.08 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.40 | -0.17 | -0.17 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.86 | 1.01 | 1.02 |
22 | 2p | 2h | -1 | 1 | 10.42 | -0.34 | 0.39 | 0.50 |
23 | 2p | 3b | -1 | 1 | 6.09 | 0.27 | 0.39 | 0.43 |
MD | 0.87 | 0.26 | 0.32 | |||||
MAD | 1.06 | 0.38 | 0.43 | |||||
RMSD | 1.42 | 0.50 | 0.53 |