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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 607.61 | 0.5886 | 608.30 | 1.2822 |
| 2 | 407.57 | -3.3998 | 407.90 | -3.0654 |
| 3 | 466.43 | -4.5351 | 466.67 | -4.3027 |
| 4 | 712.05 | -1.0302 | 712.70 | -0.3830 |
| 5 | 346.96 | 3.2110 | 347.03 | 3.2761 |
| 6 | 504.89 | 2.8524 | 505.15 | 3.1061 |
| 7 | 485.84 | 3.5622 | 486.14 | 3.8592 |
| 8 | 478.03 | 3.4013 | 478.31 | 3.6774 |
| 9 | 581.28 | -1.0170 | 581.74 | -0.5641 |
| 10 | 258.26 | -0.5166 | 258.30 | -0.4767 |
| 11 | 228.08 | 3.2199 | 228.09 | 3.2345 |
| 12 | 295.51 | -1.0191 | 295.58 | -0.9491 |
| 13 | 437.94 | -0.3390 | 438.23 | -0.0501 |
| 14 | 133.70 | -1.0232 | 133.80 | -0.9164 |
| 15 | 149.86 | -2.5083 | 150.10 | -2.2749 |
| 16 | 412.28 | -18.6908 | 412.58 | -18.3938 |
| 17 | 523.24 | -12.6459 | 524.30 | -11.5926 |
| 18 | 293.65 | 3.0708 | 293.68 | 3.1038 |
| 19 | 253.49 | -7.1309 | 253.59 | -7.0348 |
| 20 | 340.24 | -6.6994 | 340.53 | -6.4133 |
| 21 | 338.46 | 2.7052 | 338.55 | 2.8020 |
| 22 | 283.78 | 3.0004 | 283.94 | 3.1557 |
| 23 | 204.59 | -4.1904 | 204.73 | -4.0499 |
| 24 | 166.40 | -1.9568 | 166.63 | -1.7336 |
| 25 | 230.97 | -3.3764 | 231.50 | -2.8465 |
| 26 | 227.61 | 2.3420 | 227.94 | 2.6744 |
| 27 | 180.19 | 2.8342 | 180.32 | 2.9553 |
| 28 | 305.58 | -7.0742 | 306.58 | -6.0675 |
| 29 | 287.48 | 2.0343 | 287.68 | 2.2300 |
| 30 | 130.30 | 2.1837 | 130.41 | 2.2898 |
| 31 | 127.74 | 1.3513 | 127.96 | 1.5740 |
| 32 | 99.84 | -1.6162 | 99.97 | -1.4947 |
| 33 | 103.79 | -5.6992 | 103.79 | -5.6992 |
| 34 | 105.51 | -1.7008 | 105.51 | -1.7006 |
| 35 | 136.67 | -4.9741 | 136.67 | -4.9739 |
| 36 | 226.77 | -6.1966 | 226.78 | -6.1939 |
| 37 | 82.85 | -1.3665 | 82.85 | -1.3663 |
| 38 | 193.71 | 2.9683 | 193.73 | 2.9887 |
| 39 | 308.41 | 0.5417 | 308.45 | 0.5805 |
| 40 | 417.74 | -2.6764 | 417.80 | -2.6239 |
| 41 | 266.61 | 0.4472 | 266.66 | 0.5017 |
| 42 | 404.30 | -1.2193 | 404.42 | -1.1017 |
| 43 | 294.90 | -3.1194 | 294.91 | -3.1067 |
| 44 | 120.52 | -26.5003 | 120.52 | -26.5001 |
| 45 | 225.03 | -3.4540 | 225.03 | -3.4539 |
| 46 | 255.46 | -4.2668 | 255.46 | -4.2666 |
| 47 | 178.68 | -2.6746 | 178.68 | -2.6744 |
| 48 | 153.27 | 0.5243 | 153.27 | 0.5246 |
| 49 | 124.02 | 3.1974 | 124.02 | 3.1978 |
| 50 | 53.96 | 0.8763 | 53.96 | 0.8777 |
| 51 | 34.65 | -4.3911 | 34.65 | -4.3892 |
| 52 | 237.47 | -4.8022 | 237.55 | -4.7202 |
| 53 | 86.75 | -0.9760 | 86.75 | -0.9754 |
| 54 | 179.95 | -3.9648 | 179.96 | -3.9470 |
| 55 | 104.96 | -2.5368 | 104.96 | -2.5359 |
| 56 | 127.08 | 0.6064 | 127.08 | 0.6072 |
| 57 | 67.26 | 1.8111 | 67.26 | 1.8133 |
| 58 | 61.05 | -1.7470 | 61.06 | -1.7443 |
| 59 | 111.44 | -6.1466 | 111.45 | -6.1444 |
| 60 | 106.48 | 2.2345 | 106.49 | 2.2380 |
| 61 | 58.92 | -0.8316 | 58.93 | -0.8222 |
| 62 | 6.52 | 3.8507 | 6.67 | 3.9988 |
| 63 | 65.87 | -1.5897 | 65.87 | -1.5888 |
| 64 | 80.50 | -4.4904 | 80.50 | -4.4899 |
| 65 | 279.16 | -2.1284 | 279.24 | -2.0466 |
| 66 | 88.49 | -16.7549 | 88.49 | -16.7544 |
| 67 | 179.64 | -2.8779 | 179.64 | -2.8774 |
| 68 | 85.08 | 1.9778 | 85.08 | 1.9779 |
| 69 | 182.92 | 0.3299 | 182.92 | 0.3339 |
| 70 | 311.03 | -2.3866 | 311.08 | -2.3379 |
| 71 | 153.77 | -4.8840 | 153.81 | -4.8375 |
| 72 | 68.91 | -4.6556 | 68.92 | -4.6535 |
| 73 | 205.29 | -7.8818 | 205.43 | -7.7394 |
| 74 | 156.48 | -7.2987 | 156.48 | -7.2966 |
| 75 | 118.93 | -3.6874 | 118.95 | -3.6745 |
| 76 | 71.41 | -2.5092 | 71.41 | -2.5085 |
| 77 | 315.59 | -9.3589 | 315.94 | -9.0134 |
| 78 | 183.01 | -10.0439 | 183.01 | -10.0426 |
| 79 | 138.82 | -3.8862 | 138.83 | -3.8843 |
| 80 | 167.85 | -4.3668 | 167.85 | -4.3654 |
| 81 | 74.78 | -31.0391 | 74.78 | -31.0384 |
| 82 | 134.75 | 2.0305 | 134.75 | 2.0312 |
| 83 | 304.55 | -4.5537 | 304.66 | -4.4408 |
| 84 | 359.88 | -0.0475 | 359.95 | 0.0196 |
| 85 | 449.73 | 3.6512 | 449.91 | 3.8324 |
| 86 | 563.78 | -0.3178 | 564.09 | -0.0124 |
| 87 | 438.95 | -0.4890 | 439.11 | -0.3281 |
| 88 | 280.48 | 1.0577 | 280.54 | 1.1225 |
| 89 | 372.37 | -2.2881 | 372.51 | -2.1527 |
| 90 | 391.57 | 1.4298 | 391.63 | 1.4926 |
| 91 | 202.56 | -3.3257 | 202.59 | -3.2957 |
| 92 | 233.56 | 5.6778 | 233.60 | 5.7202 |
| 93 | 275.54 | 4.6896 | 275.62 | 4.7710 |
| 94 | 138.62 | -8.8123 | 138.66 | -8.7748 |
| 95 | 175.77 | 0.2408 | 175.80 | 0.2705 |
| 96 | 262.95 | -6.1386 | 263.07 | -6.0189 |
| 97 | 91.24 | -2.5365 | 91.31 | -2.4697 |
| 98 | 162.88 | -3.3494 | 162.93 | -3.2985 |
| 99 | 166.21 | 1.0757 | 166.32 | 1.1928 |
| MD | -2.47 | -2.35 | ||
| MAD | 3.99 | 3.95 | ||
| RMSD | 6.18 | 6.13 | ||