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 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 5.0599 | 5.1180 | 5.1536 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.4993 | 2.6816 | 2.5565 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 1.1128 | 1.1140 | 1.1237 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.1743 | -0.3548 | -0.1537 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.1239 | -4.0814 | -3.8623 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.8702 | -1.8622 | -1.7819 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.9950 | -1.0542 | -1.0745 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.1608 | -2.0140 | -2.1945 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -1.6350 | -1.6455 | -1.6890 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -1.6065 | -1.6544 | -1.6510 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.2241 | 0.1276 | 0.1597 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.2949 | -0.3124 | -0.1706 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.4878 | 0.4802 | 0.5055 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.0581 | -0.0575 | -0.0051 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.9100 | 0.9081 | 0.8926 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.9066 | -0.9166 | -0.9408 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.8166 | 1.8248 | 1.8333 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0752 | 1.0799 | 1.0878 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.9647 | -0.9741 | -0.9458 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.2872 | 1.4159 | 1.3279 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.4253 | 1.4252 | 1.4208 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.9306 | 0.9405 | 0.9535 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.7224 | 0.7637 | 0.8061 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.0340 | -0.0338 | -0.0227 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.2706 | 0.2832 | 0.3455 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.0241 | -0.0236 | 0.0176 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.4838 | -0.4909 | -0.4912 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.0457 | -0.0820 | 0.0142 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.2120 | 0.3360 | 0.2401 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.7414 | 0.7449 | 0.7456 |
| MD | 0.14 | 0.12 | 0.14 | |||||||||
| MAD | 1.14 | 1.16 | 1.14 | |||||||||
| RMSD | 1.61 | 1.63 | 1.61 | |||||||||