All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| XYG3 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 124.22 | -4.7599 |
| 2 | 4.10 | -6.0999 |
| 3 | -74.67 | -10.1517 |
| 4 | 59.13 | -5.0835 |
| 5 | 103.06 | -0.2772 |
| 6 | 88.93 | -5.9315 |
| 7 | -84.64 | -0.8460 |
| 8 | -89.95 | -2.0883 |
| 9 | 95.41 | -6.4407 |
| 10 | 69.48 | -3.9530 |
| 11 | -72.10 | -2.1747 |
| 12 | 5.17 | -1.1209 |
| 13 | -11.99 | -4.2591 |
| 14 | 209.22 | -3.6161 |
| 15 | 163.17 | -4.6130 |
| 16 | 70.23 | -0.4235 |
| 17 | 88.22 | -5.5746 |
| 18 | -4.37 | -2.2278 |
| 19 | 73.01 | -6.7981 |
| 20 | 317.35 | 2.2223 |
| 21 | 137.44 | -7.9436 |
| 22 | 76.25 | -5.7694 |
| 23 | 32.08 | -1.3263 |
| 24 | 158.20 | -8.4250 |
| 25 | -38.25 | -3.4546 |
| 26 | -58.93 | -5.0100 |
| 27 | -66.64 | -2.3848 |
| 28 | 226.79 | -1.5038 |
| 29 | 139.01 | -2.5145 |
| 30 | -4.39 | 0.8477 |
| 31 | 202.01 | 2.6520 |
| 32 | 338.22 | -8.5447 |
| 33 | 250.14 | 3.3034 |
| 34 | -7.16 | 2.5515 |
| 35 | -9.31 | -4.3919 |
| 36 | -34.14 | 0.2927 |
| 37 | -204.56 | -5.1956 |
| 38 | 35.46 | -6.1927 |
| 39 | 20.46 | -5.0659 |
| 40 | 134.86 | -10.1221 |
| 41 | 272.47 | -0.6675 |
| 42 | 318.81 | 2.7237 |
| 43 | 23.30 | -8.5458 |
| 44 | 3.31 | -0.4410 |
| 45 | 65.07 | -0.4777 |
| 46 | 31.39 | -5.2349 |
| 47 | 46.45 | -3.0659 |
| 48 | 89.59 | -6.7348 |
| 49 | 87.73 | -5.7712 |
| 50 | 62.47 | -0.1516 |
| 51 | 90.74 | 2.4455 |
| 52 | -20.38 | -7.6811 |
| 53 | 39.72 | -8.2608 |
| 54 | 5.95 | -11.0000 |
| 55 | 432.45 | -1.2159 |
| 56 | 251.73 | 3.2760 |
| 57 | 65.15 | -0.1448 |
| 58 | 12.64 | -0.5804 |
| 59 | 50.09 | 0.2768 |
| 60 | 284.46 | 2.3362 |
| 61 | 91.54 | -5.3954 |
| 62 | 1.95 | -0.2558 |
| 63 | 327.03 | -4.0651 |
| 64 | -49.92 | -4.5674 |
| 65 | 181.28 | -4.0730 |
| 66 | 4.74 | -3.1393 |
| 67 | 130.33 | -3.3866 |
| 68 | 103.24 | -0.5055 |
| 69 | 204.83 | 3.5772 |
| 70 | 61.93 | -0.6589 |
| 71 | 88.75 | -6.5646 |
| 72 | 146.20 | -2.7402 |
| 73 | -41.61 | -4.1083 |
| 74 | 11.38 | -6.0155 |
| 75 | 29.37 | -3.1851 |
| 76 | 65.11 | -0.3833 |
| 77 | 89.28 | -2.3625 |
| 78 | 217.16 | -8.0813 |
| 79 | 141.71 | 2.1686 |
| 80 | 33.34 | -3.8761 |
| 81 | 82.59 | -4.2315 |
| 82 | -125.30 | -4.8625 |
| 83 | -173.90 | -4.8472 |
| 84 | -19.25 | -0.9022 |
| 85 | -124.50 | -6.7795 |
| 86 | 5.23 | -1.1242 |
| 87 | -58.33 | -3.8662 |
| 88 | -411.32 | -16.4339 |
| 89 | -209.52 | -9.3391 |
| 90 | -109.27 | -0.2687 |
| 91 | 25.37 | -12.2891 |
| 92 | -8.84 | -0.9971 |
| 93 | 14.91 | -2.4963 |
| 94 | 36.65 | -7.9727 |
| 95 | -356.75 | -14.9379 |
| 96 | -96.21 | -8.4593 |
| 97 | -137.34 | -5.8743 |
| 98 | 173.31 | -8.2913 |
| 99 | 62.47 | -5.3993 |
| 100 | -101.66 | -2.8111 |
| 101 | 15.81 | -4.6401 |
| 102 | -15.18 | -4.6503 |
| 103 | -179.92 | -8.2218 |
| 104 | -214.42 | -6.5212 |
| 105 | -111.26 | -3.9743 |
| 106 | -106.53 | -5.6125 |
| 107 | -124.58 | 0.2125 |
| 108 | -139.03 | -13.0722 |
| 109 | -9.05 | -0.5751 |
| 110 | -192.53 | -5.5218 |
| 111 | -368.77 | -6.4189 |
| 112 | -377.51 | -17.6684 |
| 113 | 40.53 | -4.9379 |
| 114 | -151.16 | -4.2586 |
| 115 | -72.47 | -4.5250 |
| 116 | 267.44 | -7.7101 |
| 117 | -27.62 | -2.1628 |
| 118 | 48.28 | -4.2904 |
| 119 | 236.80 | -4.5699 |
| 120 | 42.82 | -2.3513 |
| 121 | -62.45 | -3.0006 |
| 122 | 177.02 | -15.8467 |
| 123 | -125.99 | -0.4207 |
| 124 | -320.36 | -8.9752 |
| 125 | 58.29 | -4.3377 |
| 126 | 52.43 | -7.6184 |
| 127 | -66.46 | -2.3594 |
| 128 | -69.43 | -7.2492 |
| 129 | -586.71 | -16.0897 |
| 130 | -205.32 | -13.2170 |
| 131 | -105.19 | -9.1905 |
| 132 | -43.00 | -5.0899 |
| 133 | 105.89 | -1.7606 |
| 134 | -85.36 | -3.4200 |
| 135 | 34.61 | -4.8980 |
| 136 | 40.96 | -8.2121 |
| 137 | -7.45 | -1.0982 |
| 138 | 48.89 | 1.4167 |
| 139 | -273.72 | -7.0219 |
| 140 | 15.48 | -9.9126 |
| 141 | -125.60 | -10.7999 |
| 142 | -98.96 | -12.6894 |
| 143 | -197.86 | -5.4416 |
| 144 | 174.79 | -4.2687 |
| 145 | -190.90 | -17.0114 |
| 146 | -58.96 | -3.9532 |
| 147 | -70.40 | -2.3414 |
| 148 | -278.01 | -18.2349 |
| 149 | -124.26 | -7.2638 |
| 150 | -126.48 | -7.1108 |
| 151 | -232.79 | -7.5822 |
| 152 | 51.87 | -7.3205 |
| 153 | 297.32 | -4.3296 |
| 154 | -320.86 | -8.2047 |
| 155 | -78.49 | -6.2571 |
| 156 | -84.51 | -6.7220 |
| 157 | -245.73 | -5.0482 |
| 158 | -176.70 | -12.5751 |
| 159 | 172.58 | -7.8156 |
| 160 | 125.73 | -2.0926 |
| 161 | -80.97 | -1.6174 |
| 162 | -66.58 | -2.3331 |
| 163 | -56.31 | -13.8274 |
| 164 | 47.40 | -4.8903 |
| 165 | -148.46 | -11.8340 |
| MD | -4.86 | |
| MAD | 5.23 | |
| RMSD | 6.54 | |