Density functional: ωB97X-V
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. | ωB97X-V | ||
---|---|---|---|---|---|---|
1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -0.19 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.99 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -0.70 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.72 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -2.15 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -2.73 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -3.31 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -3.94 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -2.95 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.14 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.32 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -3.76 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -4.41 |
MD | -2.56 | |||||
MAD | 2.56 | |||||
RMSD | 2.86 |