Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|
1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -4.79 | -5.57 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -7.22 | -8.46 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -7.88 | -8.89 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -5.50 | -6.51 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.96 | -7.25 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -7.06 | -8.35 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -8.14 | -10.00 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.40 | -11.54 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -5.58 | -6.48 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.62 | -6.30 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.12 | -6.46 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.43 | -7.21 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.30 | -8.32 |
MD | -6.69 | -7.80 | |||||
MAD | 6.69 | 7.80 | |||||
RMSD | 6.81 | 7.96 |