Density functional: MPW2PLYP
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 | B_T | B_G | -1 | 1 | 0.598 | 0.16 | 0.07 | 0.05 |
2 | P_TT | P_TG | -1 | 1 | 0.614 | -0.07 | -0.17 | -0.19 |
3 | P_TT | P_GG | -1 | 1 | 0.961 | 0.33 | 0.03 | 0.02 |
4 | P_TT | P_GX | -1 | 1 | 2.813 | 0.25 | -0.02 | -0.04 |
5 | H_ttt | H_gtt | -1 | 1 | 0.595 | -0.10 | -0.21 | -0.23 |
6 | H_ttt | H_tgt | -1 | 1 | 0.604 | -0.00 | -0.12 | -0.14 |
7 | H_ttt | H_tgg | -1 | 1 | 0.934 | 0.32 | -0.02 | -0.03 |
8 | H_ttt | H_gtg | -1 | 1 | 1.178 | 0.24 | 0.00 | -0.03 |
9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | 0.09 | -0.11 | -0.15 |
10 | H_ttt | H_ggg | -1 | 1 | 1.250 | 0.65 | 0.09 | 0.10 |
11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | 0.33 | 0.01 | -0.02 |
12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | 0.22 | -0.08 | -0.11 |
13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | 0.45 | 0.07 | 0.02 |
14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | 0.62 | 0.06 | 0.04 |
15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | 0.60 | 0.06 | 0.01 |
MD | 0.27 | -0.02 | -0.05 | |||||
MAD | 0.30 | 0.07 | 0.08 | |||||
RMSD | 0.36 | 0.09 | 0.10 |