Density functional: ωB97X-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) | ||
|---|---|---|---|---|---|---|
| 1 | ethane_st | ethane_ecl | -1 | 1 | 2.73 | -0.18 |
| 2 | tmethane_60 | tmethane_0 | -1 | 1 | 7.01 | -0.00 |
| 3 | tmethane_60 | tmethane_120 | -1 | 1 | 3.46 | 0.06 |
| 4 | tmethane_180 | tmethane_120 | -1 | 1 | 3.72 | -0.04 |
| 5 | methanol_st | methanol_ecl | -1 | 1 | 1.01 | -0.08 |
| 6 | methylamine_st | methylamine_ecl | -1 | 1 | 2.28 | -0.03 |
| 7 | h2o2 | h2o2_trans | -1 | 1 | 1.01 | 0.11 |
| 8 | h2o2 | h2o2_cis | -1 | 1 | 7.17 | 0.18 |
| 9 | h2s2 | h2s2_trans | -1 | 1 | 5.79 | 0.31 |
| 10 | h2s2 | h2s2_cis | -1 | 1 | 8.03 | 0.24 |
| 11 | n2h4_st1 | n2h4_ecl1 | -1 | 1 | 1.62 | -0.03 |
| 12 | n2h4_st1 | n2h4_ecl2 | -1 | 1 | 8.41 | 0.58 |
| 13 | nh2oh_st1 | nh2oh_ecl | -1 | 1 | 6.91 | 0.21 |
| 14 | nh2oh_st2 | nh2oh_ecl | -1 | 1 | 2.68 | 0.21 |
| 15 | acetamide_RC | acetamide_TS1 | -1 | 1 | 17.24 | 0.93 |
| 16 | acetamide_RC | acetamide_TS2 | -1 | 1 | 14.52 | 0.78 |
| 17 | biphenyl | biphenyl_TS | -1 | 1 | 2.10 | 0.44 |
| 18 | bifuran_anti | bifuran_TS | -1 | 1 | 3.89 | 0.04 |
| 19 | bifuran_syn | bifuran_TS | -1 | 1 | 2.09 | 0.13 |
| 20 | bithiophene_anti | bithiophene_TS | -1 | 1 | 1.78 | -0.31 |
| 21 | bithiophene_syn | bithiophene_TS | -1 | 1 | 1.39 | -0.45 |
| 22 | butadiene_strans | butadiene_TS | -1 | 1 | 6.30 | -0.49 |
| 23 | butadiene_scis | butadiene_TS | -1 | 1 | 3.35 | -0.27 |
| 24 | ethylthiourea_180 | ethylthiourea_TS1 | -1 | 1 | 10.36 | 1.01 |
| 25 | ethylthiourea_0 | ethylthiourea_TS1 | -1 | 1 | 10.24 | 1.33 |
| 26 | ethylthiourea_180 | ethylthiourea_TS2 | -1 | 1 | 17.20 | 0.87 |
| 27 | ethylthiourea_0 | ethylthiourea_TS2 | -1 | 1 | 17.08 | 1.19 |
| MD | 0.25 | |||||
| MAD | 0.39 | |||||
| RMSD | 0.54 | |||||