Density functional: B98
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 | -2.42 | -2.84 | -2.99 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -4.28 | -4.88 | -5.31 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -3.96 | -5.26 | -5.47 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -2.91 | -2.78 | -3.11 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -3.61 | -3.51 | -3.94 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -4.21 | -4.67 | -4.77 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -5.28 | -5.41 | -6.04 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -6.32 | -6.25 | -7.19 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -2.99 | -2.65 | -3.05 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.33 | -3.05 | -3.39 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.46 | -3.77 | -3.61 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -3.97 | -4.00 | -4.22 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -4.70 | -4.57 | -5.01 |
MD | -3.96 | -4.13 | -4.47 | |||||
MAD | 3.96 | 4.13 | 4.47 | |||||
RMSD | 4.08 | 4.27 | 4.64 |