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), root mean square (RMSD),
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M06HF | M06HF-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 606.28 | -0.7359 | 606.32 | -0.7042 |
| 2 | 415.47 | 4.5020 | 415.47 | 4.5048 |
| 3 | 475.35 | 4.3757 | 475.35 | 4.3774 |
| 4 | 716.53 | 3.4463 | 716.55 | 3.4710 |
| 5 | 341.92 | -1.8330 | 341.92 | -1.8325 |
| 6 | 492.54 | -9.4993 | 492.55 | -9.4854 |
| 7 | 486.37 | 4.0932 | 486.38 | 4.1037 |
| 8 | 476.17 | 1.5377 | 476.17 | 1.5436 |
| 9 | 588.23 | 5.9307 | 588.24 | 5.9429 |
| 10 | 258.06 | -0.7201 | 258.06 | -0.7198 |
| 11 | 224.01 | -0.8458 | 224.01 | -0.8457 |
| 12 | 296.54 | 0.0050 | 296.54 | 0.0071 |
| 13 | 444.72 | 6.4407 | 444.73 | 6.4463 |
| 14 | 106.32 | -28.4016 | 106.32 | -28.4009 |
| 15 | 117.49 | -34.8791 | 117.50 | -34.8731 |
| 16 | 434.99 | 4.0240 | 435.01 | 4.0354 |
| 17 | 522.00 | -13.8884 | 522.09 | -13.7993 |
| 18 | 302.01 | 11.4332 | 302.01 | 11.4333 |
| 19 | 242.75 | -17.8735 | 242.75 | -17.8728 |
| 20 | 314.76 | -32.1797 | 314.76 | -32.1775 |
| 21 | 325.86 | -9.8923 | 325.86 | -9.8917 |
| 22 | 273.20 | -7.5779 | 273.20 | -7.5771 |
| 23 | 194.68 | -14.1019 | 194.68 | -14.1010 |
| 24 | 160.84 | -7.5242 | 160.84 | -7.5229 |
| 25 | 213.91 | -20.4425 | 213.91 | -20.4397 |
| 26 | 220.68 | -4.5865 | 220.69 | -4.5821 |
| 27 | 172.37 | -4.9939 | 172.37 | -4.9933 |
| 28 | 306.50 | -6.1519 | 306.51 | -6.1393 |
| 29 | 281.72 | -3.7253 | 281.73 | -3.7240 |
| 30 | 107.38 | -20.7388 | 107.38 | -20.7380 |
| 31 | 109.27 | -17.1207 | 109.27 | -17.1191 |
| 32 | 102.98 | 1.5205 | 102.98 | 1.5211 |
| 33 | 109.55 | 0.0645 | 109.55 | 0.0645 |
| 34 | 104.41 | -2.8041 | 104.41 | -2.8041 |
| 35 | 141.49 | -0.1476 | 141.49 | -0.1476 |
| 36 | 231.55 | -1.4180 | 231.55 | -1.4180 |
| 37 | 84.72 | 0.5017 | 84.72 | 0.5017 |
| 38 | 192.24 | 1.5012 | 192.24 | 1.5014 |
| 39 | 308.60 | 0.7274 | 308.60 | 0.7277 |
| 40 | 422.11 | 1.6915 | 422.11 | 1.6919 |
| 41 | 251.47 | -14.6915 | 251.47 | -14.6912 |
| 42 | 405.25 | -0.2712 | 405.26 | -0.2624 |
| 43 | 300.02 | 1.9996 | 300.02 | 1.9997 |
| 44 | 91.01 | -56.0147 | 91.01 | -56.0147 |
| 45 | 227.61 | -0.8711 | 227.61 | -0.8711 |
| 46 | 257.58 | -2.1499 | 257.58 | -2.1499 |
| 47 | 169.40 | -11.9469 | 169.40 | -11.9469 |
| 48 | 149.04 | -3.7097 | 149.04 | -3.7097 |
| 49 | 111.91 | -8.9120 | 111.91 | -8.9120 |
| 50 | 47.41 | -5.6717 | 47.41 | -5.6717 |
| 51 | 30.61 | -8.4254 | 30.61 | -8.4254 |
| 52 | 245.57 | 3.3013 | 245.57 | 3.3021 |
| 53 | 89.40 | 1.6697 | 89.40 | 1.6697 |
| 54 | 185.14 | 1.2289 | 185.14 | 1.2291 |
| 55 | 106.61 | -0.8878 | 106.61 | -0.8878 |
| 56 | 122.84 | -3.6257 | 122.84 | -3.6257 |
| 57 | 61.57 | -3.8770 | 61.57 | -3.8770 |
| 58 | 66.06 | 3.2590 | 66.06 | 3.2590 |
| 59 | 123.36 | 5.7697 | 123.36 | 5.7697 |
| 60 | 104.39 | 0.1352 | 104.39 | 0.1352 |
| 61 | 61.17 | 1.4190 | 61.17 | 1.4191 |
| 62 | -0.15 | -2.8153 | -0.14 | -2.8146 |
| 63 | 50.38 | -17.0817 | 50.38 | -17.0817 |
| 64 | 87.14 | 2.1541 | 87.14 | 2.1541 |
| 65 | 283.11 | 1.8162 | 283.11 | 1.8169 |
| 66 | 69.96 | -35.2829 | 69.96 | -35.2829 |
| 67 | 184.39 | 1.8735 | 184.39 | 1.8735 |
| 68 | 85.16 | 2.0618 | 85.16 | 2.0618 |
| 69 | 181.14 | -1.4464 | 181.14 | -1.4464 |
| 70 | 312.29 | -1.1303 | 312.29 | -1.1299 |
| 71 | 153.68 | -4.9683 | 153.68 | -4.9680 |
| 72 | 71.61 | -1.9584 | 71.61 | -1.9584 |
| 73 | 205.64 | -7.5292 | 205.65 | -7.5221 |
| 74 | 166.85 | 3.0715 | 166.85 | 3.0715 |
| 75 | 122.89 | 0.2660 | 122.89 | 0.2660 |
| 76 | 73.33 | -0.5851 | 73.33 | -0.5851 |
| 77 | 316.33 | -8.6235 | 316.33 | -8.6184 |
| 78 | 189.84 | -3.2118 | 189.84 | -3.2118 |
| 79 | 147.69 | 4.9840 | 147.69 | 4.9841 |
| 80 | 168.09 | -4.1267 | 168.09 | -4.1267 |
| 81 | 75.11 | -30.7148 | 75.11 | -30.7148 |
| 82 | 133.54 | 0.8178 | 133.54 | 0.8178 |
| 83 | 311.13 | 2.0309 | 311.13 | 2.0337 |
| 84 | 359.42 | -0.5086 | 359.42 | -0.5081 |
| 85 | 445.82 | -0.2646 | 445.82 | -0.2560 |
| 86 | 566.46 | 2.3554 | 566.47 | 2.3688 |
| 87 | 441.57 | 2.1273 | 441.57 | 2.1316 |
| 88 | 274.05 | -5.3697 | 274.05 | -5.3692 |
| 89 | 372.30 | -2.3643 | 372.30 | -2.3634 |
| 90 | 374.69 | -15.4458 | 374.69 | -15.4454 |
| 91 | 200.69 | -5.2027 | 200.69 | -5.2025 |
| 92 | 206.42 | -21.4567 | 206.42 | -21.4564 |
| 93 | 253.27 | -17.5824 | 253.27 | -17.5819 |
| 94 | 107.24 | -40.1853 | 107.24 | -40.1850 |
| 95 | 169.63 | -5.8961 | 169.63 | -5.8959 |
| 96 | 265.19 | -3.8993 | 265.19 | -3.8981 |
| 97 | 83.86 | -9.9232 | 83.86 | -9.9227 |
| 98 | 167.03 | 0.8027 | 167.03 | 0.8030 |
| 99 | 167.91 | 2.7787 | 167.91 | 2.7795 |
| MD | -5.38 | -5.38 | ||
| MAD | 7.36 | 7.36 | ||
| RMSD | 12.31 | 12.31 | ||