Density functional: N12SX
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -3.13 | -3.38 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -5.99 | -6.46 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.23 | -6.08 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -3.88 | -3.95 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.24 | -5.35 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.53 | -6.77 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -8.22 | -8.65 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.86 | -10.42 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.86 | -3.88 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -4.62 | -4.62 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.16 | -5.20 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.14 | -6.26 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.22 | -7.42 |
MD | -5.78 | -6.03 | |||||
MAD | 5.78 | 6.03 | |||||
RMSD | 6.05 | 6.33 |