Density functional: PWPB95
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 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -0.61 | -0.73 | -0.71 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.28 | -0.43 | -0.46 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.43 | 0.00 | 0.09 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.60 | -1.53 | -1.63 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.07 | -0.99 | -1.11 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -1.00 | -1.12 | -1.09 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -0.85 | -0.84 | -1.02 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -0.98 | -0.98 | -1.22 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -2.14 | -2.01 | -2.15 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -1.72 | -1.61 | -1.72 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -1.51 | -1.61 | -1.53 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -1.57 | -1.53 | -1.61 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -1.78 | -1.72 | -1.86 |
MD | -1.13 | -1.16 | -1.23 | |||||
MAD | 1.19 | 1.16 | 1.25 | |||||
RMSD | 1.31 | 1.28 | 1.37 |