Density functional: B3PW91
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 | ALA_xag | ALA_xac | -1 | 1 | 1.169 | 0.74 | -0.34 | -0.31 |
| 2 | ALA_xag | ALA_xak | -1 | 1 | 3.049 | 0.74 | -0.68 | -0.65 |
| 3 | ALA_xag | ALA_xai | -1 | 1 | 3.319 | 1.23 | -0.10 | 0.08 |
| 4 | ALA_xag | ALA_xab | -1 | 1 | 5.044 | 0.96 | 0.45 | 0.57 |
| 5 | ARG_xci | ARG_xak | -1 | 1 | 1.576 | -0.60 | 1.34 | 1.12 |
| 6 | ARG_xci | ARG_xbv | -1 | 1 | 2.529 | 0.49 | 1.34 | 1.14 |
| 7 | ARG_xci | ARG_xbx | -1 | 1 | 2.800 | -0.07 | 0.73 | 0.61 |
| 8 | ARG_xci | ARG_xby | -1 | 1 | 6.459 | 1.95 | 0.59 | 0.71 |
| 9 | ASN_xaf | ASN_xaj | -1 | 1 | 0.388 | -0.10 | -0.03 | 0.09 |
| 10 | ASN_xaf | ASN_xae | -1 | 1 | 4.109 | -0.53 | -0.28 | 0.09 |
| 11 | ASN_xaf | ASN_xab | -1 | 1 | 4.760 | -0.81 | -0.14 | 0.07 |
| 12 | ASN_xaf | ASN_xah | -1 | 1 | 6.532 | -0.61 | 0.04 | 0.22 |
| 13 | ASP_xaz | ASP_xad | -1 | 1 | 0.157 | -0.78 | 0.39 | 0.40 |
| 14 | ASP_xaz | ASP_xay | -1 | 1 | 1.974 | -0.71 | -0.04 | -0.20 |
| 15 | ASP_xaz | ASP_xau | -1 | 1 | 2.897 | 0.11 | -0.04 | -0.40 |
| 16 | ASP_xaz | ASP_xbc | -1 | 1 | 3.113 | -0.19 | -0.03 | 0.19 |
| 17 | CYS_xai | CYS_xah | -1 | 1 | 0.277 | 0.72 | 0.14 | 0.55 |
| 18 | CYS_xai | CYS_xag | -1 | 1 | 0.979 | 0.12 | -0.21 | -0.22 |
| 19 | CYS_xai | CYS_xao | -1 | 1 | 0.992 | 0.32 | -0.02 | 0.26 |
| 20 | CYS_xai | CYS_xal | -1 | 1 | 2.373 | 0.65 | -0.24 | 0.06 |
| 21 | GLN_xai | GLN_xan | -1 | 1 | 0.424 | 0.29 | -0.27 | -0.33 |
| 22 | GLN_xai | GLN_xat | -1 | 1 | 3.272 | -0.78 | -0.04 | -0.15 |
| 23 | GLN_xai | GLN_xap | -1 | 1 | 4.045 | 0.02 | 0.06 | 0.05 |
| 24 | GLN_xai | GLN_xal | -1 | 1 | 4.152 | 0.19 | -0.09 | -0.07 |
| 25 | GLU_xbi | GLU_xav | -1 | 1 | 1.335 | -0.45 | 0.26 | 0.37 |
| 26 | GLU_xbi | GLU_xal | -1 | 1 | 1.545 | -1.03 | 0.33 | 0.50 |
| 27 | GLU_xbi | GLU_xar | -1 | 1 | 2.939 | -0.88 | 0.42 | 0.58 |
| 28 | GLU_xbi | GLU_xad | -1 | 1 | 5.216 | 2.15 | 0.02 | 0.05 |
| 29 | GLY_xac | GLY_xae | -1 | 1 | 1.091 | -1.27 | -0.05 | -0.15 |
| 30 | GLY_xac | GLY_xad | -1 | 1 | 2.627 | -0.65 | -0.21 | -0.28 |
| 31 | GLY_xac | GLY_xab | -1 | 1 | 2.743 | -0.96 | -0.26 | -0.35 |
| 32 | GLY_xac | GLY_xag | -1 | 1 | 4.086 | -0.11 | -0.70 | -0.71 |
| 33 | HIS_xa | HIS_xam | -1 | 1 | 2.769 | -0.36 | -0.11 | 0.16 |
| 34 | HIS_xa | HIS_xah | -1 | 1 | 2.992 | -0.55 | 0.28 | 0.54 |
| 35 | HIS_xa | HIS_xau | -1 | 1 | 7.318 | 0.55 | 0.20 | 0.24 |
| 36 | HIS_xa | HIS_xav | -1 | 1 | 7.370 | 0.30 | 0.54 | 0.87 |
| 37 | ILE_xae | ILE_xaj | -1 | 1 | 0.187 | -0.81 | 0.10 | 0.10 |
| 38 | ILE_xae | ILE_xa | -1 | 1 | 0.595 | -0.82 | 0.03 | -0.14 |
| 39 | ILE_xae | ILE_xag | -1 | 1 | 0.963 | -0.65 | 0.08 | -0.06 |
| 40 | ILE_xae | ILE_xak | -1 | 1 | 0.995 | -0.92 | -0.16 | -0.29 |
| 41 | LEU_xap | LEU_xad | -1 | 1 | 0.338 | -0.22 | -0.23 | -0.22 |
| 42 | LEU_xap | LEU_xae | -1 | 1 | 1.524 | 0.61 | -0.21 | -0.26 |
| 43 | LEU_xap | LEU_xbb | -1 | 1 | 1.686 | -0.26 | -0.40 | -0.44 |
| 44 | LEU_xap | LEU_xa | -1 | 1 | 1.952 | 0.55 | -0.38 | -0.38 |
| 45 | LYS_xap | LYS_xao | -1 | 1 | 0.058 | -0.10 | -0.25 | -0.16 |
| 46 | LYS_xap | LYS_xan | -1 | 1 | 0.199 | -0.02 | -0.02 | -0.02 |
| 47 | LYS_xap | LYS_xas | -1 | 1 | 0.456 | 0.48 | -0.02 | -0.11 |
| 48 | LYS_xap | LYS_xat | -1 | 1 | 0.540 | 0.82 | -0.31 | -0.33 |
| 49 | MET_xbf | MET_xag | -1 | 1 | 1.814 | -1.25 | 0.49 | 0.11 |
| 50 | MET_xbf | MET_xbm | -1 | 1 | 2.459 | -1.13 | 0.82 | 1.19 |
| 51 | MET_xbf | MET_xav | -1 | 1 | 2.466 | -1.16 | 0.32 | 0.08 |
| 52 | MET_xbf | MET_xbo | -1 | 1 | 2.896 | -1.28 | 0.84 | 0.87 |
| 53 | PHE_xaw | PHE_xab | -1 | 1 | 0.872 | -0.99 | 0.37 | 0.41 |
| 54 | PHE_xaw | PHE_xar | -1 | 1 | 1.719 | 0.35 | -0.09 | -0.05 |
| 55 | PHE_xaw | PHE_xan | -1 | 1 | 1.840 | -0.53 | 0.04 | -0.27 |
| 56 | PHE_xaw | PHE_xal | -1 | 1 | 1.889 | 0.86 | 0.35 | 0.28 |
| 57 | PRO_xae | PRO_xad | -1 | 1 | 1.396 | -0.41 | 0.20 | -0.07 |
| 58 | PRO_xae | PRO_xac | -1 | 1 | 3.211 | -0.03 | -0.51 | -0.58 |
| 59 | PRO_xae | PRO_xaf | -1 | 1 | 4.187 | -0.05 | -0.32 | -0.49 |
| 60 | PRO_xae | PRO_xab | -1 | 1 | 6.014 | -0.04 | -0.12 | -0.21 |
| 61 | SER_xad | SER_xah | -1 | 1 | 3.026 | -0.24 | 0.05 | 0.01 |
| 62 | SER_xad | SER_xaf | -1 | 1 | 3.103 | -0.41 | -0.01 | -0.14 |
| 63 | SER_xad | SER_xak | -1 | 1 | 3.513 | -0.40 | 0.21 | 0.28 |
| 64 | SER_xad | SER_xar | -1 | 1 | 4.183 | -1.42 | -0.58 | -0.82 |
| 65 | THR_xa | THR_xab | -1 | 1 | 1.339 | -0.07 | 0.29 | 0.35 |
| 66 | THR_xa | THR_xag | -1 | 1 | 3.080 | 0.09 | -0.28 | -0.37 |
| 67 | THR_xa | THR_xah | -1 | 1 | 3.506 | 0.46 | -0.26 | 0.01 |
| 68 | THR_xa | THR_xal | -1 | 1 | 4.224 | 0.93 | 0.18 | 0.50 |
| 69 | TRP_xao | TRP_xag | -1 | 1 | 1.293 | -0.84 | 0.18 | 0.04 |
| 70 | TRP_xao | TRP_xah | -1 | 1 | 2.828 | 1.60 | -0.87 | -0.87 |
| 71 | TRP_xao | TRP_xaf | -1 | 1 | 3.244 | 2.08 | -0.17 | -0.26 |
| 72 | TRP_xao | TRP_xac | -1 | 1 | 4.057 | 0.46 | -0.50 | -0.68 |
| 73 | TYR_xag | TYR_xar | -1 | 1 | 0.093 | 0.10 | 0.01 | 0.01 |
| 74 | TYR_xag | TYR_xab | -1 | 1 | 0.903 | -0.83 | 0.40 | 0.47 |
| 75 | TYR_xag | TYR_xah | -1 | 1 | 1.707 | -0.42 | 0.07 | -0.24 |
| 76 | TYR_xag | TYR_xan | -1 | 1 | 1.772 | 0.45 | -0.09 | -0.03 |
| 77 | VAL_xad | VAL_xaj | -1 | 1 | 0.849 | -0.21 | -0.14 | -0.34 |
| 78 | VAL_xad | VAL_xah | -1 | 1 | 0.860 | 0.08 | 0.03 | -0.15 |
| 79 | VAL_xad | VAL_xaf | -1 | 1 | 1.355 | 0.09 | 0.02 | -0.09 |
| 80 | VAL_xad | VAL_xak | -1 | 1 | 1.484 | 0.61 | -0.28 | -0.39 |
| MD | -0.06 | 0.03 | 0.02 | |||||
| MAD | 0.61 | 0.28 | 0.33 | |||||
| RMSD | 0.77 | 0.39 | 0.43 | |||||