Density functional: PW91P86
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 | B_T | B_G | -1 | 1 | 0.598 | 0.15 | 0.06 |
2 | P_TT | P_TG | -1 | 1 | 0.614 | 0.20 | 0.10 |
3 | P_TT | P_GG | -1 | 1 | 0.961 | 0.52 | 0.21 |
4 | P_TT | P_GX | -1 | 1 | 2.813 | 0.34 | 0.06 |
5 | H_ttt | H_gtt | -1 | 1 | 0.595 | 0.14 | 0.03 |
6 | H_ttt | H_tgt | -1 | 1 | 0.604 | 0.14 | 0.03 |
7 | H_ttt | H_tgg | -1 | 1 | 0.934 | 0.54 | 0.20 |
8 | H_ttt | H_gtg | -1 | 1 | 1.178 | 0.33 | 0.10 |
9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | 0.24 | 0.05 |
10 | H_ttt | H_ggg | -1 | 1 | 1.250 | 0.86 | 0.29 |
11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | 0.30 | -0.01 |
12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | 0.23 | -0.07 |
13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | 0.39 | 0.01 |
14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | 0.56 | -0.01 |
15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | 0.42 | -0.13 |
MD | 0.36 | 0.06 | |||||
MAD | 0.36 | 0.09 | |||||
RMSD | 0.41 | 0.12 |