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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 600.69 | -6.3256 | 602.16 | -4.8646 |
| 2 | 410.32 | -0.6539 | 411.02 | 0.0546 |
| 3 | 468.17 | -2.8005 | 468.66 | -2.3126 |
| 4 | 704.72 | -8.3602 | 706.18 | -6.9033 |
| 5 | 353.24 | 9.4887 | 353.38 | 9.6266 |
| 6 | 520.69 | 18.6484 | 521.21 | 19.1685 |
| 7 | 487.61 | 5.3326 | 488.27 | 5.9929 |
| 8 | 479.65 | 5.0203 | 480.26 | 5.6301 |
| 9 | 582.26 | -0.0367 | 583.28 | 0.9844 |
| 10 | 263.65 | 4.8652 | 263.73 | 4.9483 |
| 11 | 243.17 | 18.3063 | 243.20 | 18.3372 |
| 12 | 310.03 | 13.4990 | 310.20 | 13.6677 |
| 13 | 447.46 | 9.1801 | 448.12 | 9.8422 |
| 14 | 163.06 | 28.3415 | 163.28 | 28.5648 |
| 15 | 190.07 | 37.7005 | 190.58 | 38.2137 |
| 16 | 421.50 | -9.4700 | 422.22 | -8.7540 |
| 17 | 520.83 | -15.0617 | 523.02 | -12.8725 |
| 18 | 284.34 | -6.2367 | 284.41 | -6.1707 |
| 19 | 266.23 | 5.6142 | 266.44 | 5.8158 |
| 20 | 351.50 | 4.5555 | 352.10 | 5.1563 |
| 21 | 343.24 | 7.4916 | 343.44 | 7.6900 |
| 22 | 284.82 | 4.0444 | 285.14 | 4.3570 |
| 23 | 213.41 | 4.6339 | 213.70 | 4.9235 |
| 24 | 169.56 | 1.1995 | 170.01 | 1.6509 |
| 25 | 234.84 | 0.4870 | 235.91 | 1.5554 |
| 26 | 220.91 | -4.3564 | 221.63 | -3.6353 |
| 27 | 177.24 | -0.1193 | 177.48 | 0.1249 |
| 28 | 289.46 | -23.1852 | 291.64 | -21.0083 |
| 29 | 292.21 | 6.7614 | 292.61 | 7.1638 |
| 30 | 143.55 | 15.4316 | 143.78 | 15.6551 |
| 31 | 148.95 | 22.5587 | 149.41 | 23.0212 |
| 32 | 107.29 | 5.8323 | 107.54 | 6.0773 |
| 33 | 109.01 | -0.4793 | 109.01 | -0.4793 |
| 34 | 109.51 | 2.3015 | 109.51 | 2.3018 |
| 35 | 140.73 | -0.9113 | 140.73 | -0.9109 |
| 36 | 232.37 | -0.6001 | 232.38 | -0.5944 |
| 37 | 85.53 | 1.3051 | 85.53 | 1.3055 |
| 38 | 190.15 | -0.5942 | 190.19 | -0.5503 |
| 39 | 307.20 | -0.6664 | 307.29 | -0.5830 |
| 40 | 417.13 | -3.2948 | 417.24 | -3.1819 |
| 41 | 266.43 | 0.2734 | 266.55 | 0.3878 |
| 42 | 405.26 | -0.2588 | 405.49 | -0.0275 |
| 43 | 301.70 | 3.6784 | 301.73 | 3.7056 |
| 44 | 134.90 | -12.1193 | 134.90 | -12.1190 |
| 45 | 239.97 | 11.4896 | 239.97 | 11.4899 |
| 46 | 261.96 | 2.2299 | 261.96 | 2.2304 |
| 47 | 191.28 | 9.9308 | 191.28 | 9.9312 |
| 48 | 166.16 | 13.4115 | 166.16 | 13.4121 |
| 49 | 135.21 | 14.3898 | 135.21 | 14.3906 |
| 50 | 66.86 | 13.7785 | 66.86 | 13.7814 |
| 51 | 48.53 | 9.4875 | 48.53 | 9.4913 |
| 52 | 242.67 | 0.4011 | 242.85 | 0.5783 |
| 53 | 87.80 | 0.0691 | 87.80 | 0.0704 |
| 54 | 180.85 | -3.0615 | 180.89 | -3.0232 |
| 55 | 104.48 | -3.0240 | 104.48 | -3.0223 |
| 56 | 134.77 | 8.3038 | 134.78 | 8.3054 |
| 57 | 74.53 | 9.0828 | 74.54 | 9.0872 |
| 58 | 66.89 | 4.0874 | 66.89 | 4.0928 |
| 59 | 121.74 | 4.1544 | 121.75 | 4.1588 |
| 60 | 107.71 | 3.4628 | 107.72 | 3.4698 |
| 61 | 58.30 | -1.4485 | 58.32 | -1.4296 |
| 62 | 6.03 | 3.3559 | 6.32 | 3.6521 |
| 63 | 66.99 | -0.4706 | 66.99 | -0.4688 |
| 64 | 83.03 | -1.9603 | 83.03 | -1.9593 |
| 65 | 280.79 | -0.4954 | 280.97 | -0.3188 |
| 66 | 108.25 | 3.0056 | 108.25 | 3.0066 |
| 67 | 183.03 | 0.5132 | 183.03 | 0.5141 |
| 68 | 89.37 | 6.2740 | 89.37 | 6.2743 |
| 69 | 189.38 | 6.7898 | 189.39 | 6.7984 |
| 70 | 320.45 | 7.0269 | 320.55 | 7.1300 |
| 71 | 167.28 | 8.6300 | 167.38 | 8.7262 |
| 72 | 71.99 | -1.5803 | 71.99 | -1.5760 |
| 73 | 208.34 | -4.8252 | 208.71 | -4.4638 |
| 74 | 161.63 | -2.1525 | 161.63 | -2.1482 |
| 75 | 116.58 | -6.0400 | 116.61 | -6.0147 |
| 76 | 74.32 | 0.4017 | 74.32 | 0.4032 |
| 77 | 318.13 | -6.8159 | 318.93 | -6.0239 |
| 78 | 195.46 | 2.4058 | 195.46 | 2.4082 |
| 79 | 144.78 | 2.0724 | 144.79 | 2.0761 |
| 80 | 172.08 | -0.1378 | 172.08 | -0.1350 |
| 81 | 118.37 | 12.5517 | 118.37 | 12.5531 |
| 82 | 139.00 | 6.2811 | 139.00 | 6.2825 |
| 83 | 313.43 | 4.3318 | 313.70 | 4.5974 |
| 84 | 361.43 | 1.4977 | 361.57 | 1.6388 |
| 85 | 446.98 | 0.8993 | 447.37 | 1.2947 |
| 86 | 561.03 | -3.0685 | 561.70 | -2.4027 |
| 87 | 444.84 | 5.4020 | 445.20 | 5.7602 |
| 88 | 287.14 | 7.7247 | 287.28 | 7.8596 |
| 89 | 377.94 | 3.2804 | 378.22 | 3.5632 |
| 90 | 399.84 | 9.6952 | 399.97 | 9.8260 |
| 91 | 217.51 | 11.6157 | 217.57 | 11.6779 |
| 92 | 254.24 | 26.3618 | 254.33 | 26.4500 |
| 93 | 296.81 | 25.9580 | 296.98 | 26.1266 |
| 94 | 169.62 | 22.1875 | 169.70 | 22.2653 |
| 95 | 188.09 | 12.5590 | 188.15 | 12.6204 |
| 96 | 275.62 | 6.5290 | 275.88 | 6.7881 |
| 97 | 113.56 | 19.7849 | 113.70 | 19.9245 |
| 98 | 168.42 | 2.1860 | 168.52 | 2.2904 |
| 99 | 165.52 | 0.3920 | 165.77 | 0.6351 |
| MD | 4.34 | 4.60 | ||
| MAD | 6.98 | 6.98 | ||
| RMSD | 10.06 | 10.05 | ||