Density functional: B2GPPLYP
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 | 0.14 | 0.06 | 0.03 |
2 | P_TT | P_TG | -1 | 1 | 0.614 | -0.14 | -0.24 | -0.27 |
3 | P_TT | P_GG | -1 | 1 | 0.961 | 0.23 | -0.07 | -0.10 |
4 | P_TT | P_GX | -1 | 1 | 2.813 | 0.17 | -0.09 | -0.13 |
5 | H_ttt | H_gtt | -1 | 1 | 0.595 | -0.17 | -0.28 | -0.31 |
6 | H_ttt | H_tgt | -1 | 1 | 0.604 | -0.06 | -0.17 | -0.20 |
7 | H_ttt | H_tgg | -1 | 1 | 0.934 | 0.20 | -0.14 | -0.17 |
8 | H_ttt | H_gtg | -1 | 1 | 1.178 | 0.16 | -0.07 | -0.12 |
9 | H_ttt | H_g+t+g- | -1 | 1 | 1.302 | 0.00 | -0.18 | -0.25 |
10 | H_ttt | H_ggg | -1 | 1 | 1.250 | 0.47 | -0.07 | -0.10 |
11 | H_ttt | H_g+x-t+ | -1 | 1 | 2.632 | 0.26 | -0.04 | -0.09 |
12 | H_ttt | H_t+g+x- | -1 | 1 | 2.740 | 0.15 | -0.14 | -0.18 |
13 | H_ttt | H_g+x-g- | -1 | 1 | 3.283 | 0.36 | -0.01 | -0.09 |
14 | H_ttt | H_x+g-g- | -1 | 1 | 3.083 | 0.52 | -0.02 | -0.06 |
15 | H_ttt | H_x+g-x+ | -1 | 1 | 4.925 | 0.53 | 0.01 | -0.06 |
MD | 0.19 | -0.10 | -0.14 | |||||
MAD | 0.24 | 0.11 | 0.14 | |||||
RMSD | 0.28 | 0.13 | 0.16 |