Density functional: O3LYP
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 | ethane_st | ethane_ecl | -1 | 1 | 2.73 | -0.12 | -0.02 | -0.12 |
| 2 | tmethane_60 | tmethane_0 | -1 | 1 | 7.01 | -0.01 | 0.32 | 0.09 |
| 3 | tmethane_60 | tmethane_120 | -1 | 1 | 3.46 | -0.40 | 0.02 | -0.13 |
| 4 | tmethane_180 | tmethane_120 | -1 | 1 | 3.72 | -0.27 | -0.03 | -0.16 |
| 5 | methanol_st | methanol_ecl | -1 | 1 | 1.01 | -0.03 | -0.00 | -0.03 |
| 6 | methylamine_st | methylamine_ecl | -1 | 1 | 2.28 | 0.35 | 0.42 | 0.35 |
| 7 | h2o2 | h2o2_trans | -1 | 1 | 1.01 | 0.16 | 0.18 | 0.17 |
| 8 | h2o2 | h2o2_cis | -1 | 1 | 7.17 | 0.26 | 0.30 | 0.26 |
| 9 | h2s2 | h2s2_trans | -1 | 1 | 5.79 | 0.50 | 0.58 | 0.50 |
| 10 | h2s2 | h2s2_cis | -1 | 1 | 8.03 | 0.60 | 0.52 | 0.60 |
| 11 | n2h4_st1 | n2h4_ecl1 | -1 | 1 | 1.62 | 0.18 | 0.22 | 0.19 |
| 12 | n2h4_st1 | n2h4_ecl2 | -1 | 1 | 8.41 | 0.66 | 0.73 | 0.66 |
| 13 | nh2oh_st1 | nh2oh_ecl | -1 | 1 | 6.91 | 0.19 | 0.23 | 0.19 |
| 14 | nh2oh_st2 | nh2oh_ecl | -1 | 1 | 2.68 | 0.35 | 0.37 | 0.35 |
| 15 | acetamide_RC | acetamide_TS1 | -1 | 1 | 17.24 | 2.14 | 2.03 | 2.09 |
| 16 | acetamide_RC | acetamide_TS2 | -1 | 1 | 14.52 | 2.07 | 1.98 | 2.09 |
| 17 | biphenyl | biphenyl_TS | -1 | 1 | 2.10 | -0.08 | 0.20 | -0.04 |
| 18 | bifuran_anti | bifuran_TS | -1 | 1 | 3.89 | 1.18 | 1.45 | 1.29 |
| 19 | bifuran_syn | bifuran_TS | -1 | 1 | 2.09 | 1.51 | 1.61 | 1.64 |
| 20 | bithiophene_anti | bithiophene_TS | -1 | 1 | 1.78 | 0.42 | 0.76 | 0.58 |
| 21 | bithiophene_syn | bithiophene_TS | -1 | 1 | 1.39 | 0.42 | 0.24 | 0.85 |
| 22 | butadiene_strans | butadiene_TS | -1 | 1 | 6.30 | 1.05 | 1.12 | 1.00 |
| 23 | butadiene_scis | butadiene_TS | -1 | 1 | 3.35 | 0.28 | 0.49 | 0.46 |
| 24 | ethylthiourea_180 | ethylthiourea_TS1 | -1 | 1 | 10.36 | 1.18 | 0.99 | 1.16 |
| 25 | ethylthiourea_0 | ethylthiourea_TS1 | -1 | 1 | 10.24 | 1.65 | 1.39 | 1.30 |
| 26 | ethylthiourea_180 | ethylthiourea_TS2 | -1 | 1 | 17.20 | 0.84 | 0.66 | 1.10 |
| 27 | ethylthiourea_0 | ethylthiourea_TS2 | -1 | 1 | 17.08 | 1.31 | 1.05 | 1.24 |
| MD | 0.61 | 0.66 | 0.65 | |||||
| MAD | 0.68 | 0.66 | 0.69 | |||||
| RMSD | 0.91 | 0.88 | 0.92 | |||||