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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 122.63 | -6.3491 | 123.41 | -5.5697 |
| 2 | 38.24 | 28.0381 | 39.38 | 29.1843 |
| 3 | -19.69 | 44.8288 | -18.50 | 46.0215 |
| 4 | 81.25 | 17.0334 | 83.32 | 19.1032 |
| 5 | 116.58 | 13.2385 | 118.01 | 14.6662 |
| 6 | 127.35 | 32.4890 | 128.47 | 33.6108 |
| 7 | -79.57 | 4.2223 | -79.01 | 4.7852 |
| 8 | -87.11 | 0.7523 | -86.81 | 1.0539 |
| 9 | 142.06 | 40.2078 | 143.78 | 41.9285 |
| 10 | 68.57 | -4.8578 | 69.31 | -4.1172 |
| 11 | -35.27 | 34.6596 | -34.25 | 35.6735 |
| 12 | 20.03 | 13.7389 | 20.32 | 14.0319 |
| 13 | 1.18 | 8.9062 | 2.52 | 10.2498 |
| 14 | 221.26 | 8.4197 | 222.12 | 9.2755 |
| 15 | 168.28 | 0.4913 | 170.00 | 2.2194 |
| 16 | 79.34 | 8.6843 | 79.59 | 8.9375 |
| 17 | 98.03 | 4.2342 | 99.80 | 6.0032 |
| 18 | 3.15 | 5.2940 | 3.64 | 5.7825 |
| 19 | 106.43 | 26.6173 | 107.75 | 27.9435 |
| 20 | 319.05 | 3.9189 | 320.05 | 4.9216 |
| 21 | 138.88 | -6.5058 | 140.53 | -4.8552 |
| 22 | 99.10 | 17.0730 | 100.48 | 18.4549 |
| 23 | 35.84 | 2.4319 | 36.19 | 2.7822 |
| 24 | 193.77 | 27.1476 | 195.44 | 28.8148 |
| 25 | -20.05 | 14.7501 | -18.73 | 16.0691 |
| 26 | -36.20 | 17.7233 | -35.47 | 18.4520 |
| 27 | -64.82 | -0.5656 | -64.59 | -0.3321 |
| 28 | 252.92 | 24.6246 | 254.30 | 26.0060 |
| 29 | 127.78 | -13.7455 | 130.14 | -11.3795 |
| 30 | 32.49 | 37.7277 | 33.49 | 38.7297 |
| 31 | 194.98 | -4.3777 | 196.22 | -3.1355 |
| 32 | 342.81 | -3.9587 | 344.28 | -2.4850 |
| 33 | 239.04 | -7.7930 | 240.58 | -6.2572 |
| 34 | -4.90 | 4.8122 | -3.89 | 5.8277 |
| 35 | -4.88 | 0.0401 | -4.21 | 0.7126 |
| 36 | -43.96 | -9.5274 | -42.99 | -8.5627 |
| 37 | -198.70 | 0.6614 | -196.28 | 3.0787 |
| 38 | 79.78 | 38.1244 | 81.18 | 39.5289 |
| 39 | 41.63 | 16.1029 | 43.61 | 18.0828 |
| 40 | 183.35 | 38.3708 | 186.20 | 41.2194 |
| 41 | 291.49 | 18.3549 | 293.07 | 19.9329 |
| 42 | 318.77 | 2.6841 | 319.80 | 3.7183 |
| 43 | 32.57 | 0.7218 | 34.82 | 2.9660 |
| 44 | 6.32 | 2.5641 | 6.74 | 2.9885 |
| 45 | 70.99 | 5.4432 | 71.30 | 5.7585 |
| 46 | 53.14 | 16.5200 | 53.65 | 17.0239 |
| 47 | 69.24 | 19.7276 | 70.08 | 20.5598 |
| 48 | 87.86 | -8.4627 | 89.48 | -6.8487 |
| 49 | 105.56 | 12.0523 | 107.68 | 14.1804 |
| 50 | 63.08 | 0.4567 | 64.60 | 1.9782 |
| 51 | 100.19 | 11.8991 | 101.25 | 12.9592 |
| 52 | -4.30 | 8.3905 | -3.18 | 9.5090 |
| 53 | 50.83 | 2.8458 | 51.73 | 3.7465 |
| 54 | 53.05 | 36.1009 | 55.44 | 38.4884 |
| 55 | 407.28 | -26.3843 | 410.27 | -23.3951 |
| 56 | 239.05 | -9.4104 | 240.22 | -8.2333 |
| 57 | 70.78 | 5.4851 | 70.99 | 5.6890 |
| 58 | 33.73 | 20.5130 | 34.18 | 20.9541 |
| 59 | 46.99 | -2.8261 | 48.45 | -1.3685 |
| 60 | 304.91 | 22.7869 | 306.34 | 24.2205 |
| 61 | 103.34 | 6.3995 | 105.32 | 8.3787 |
| 62 | 3.23 | 1.0171 | 3.92 | 1.7095 |
| 63 | 320.86 | -10.2374 | 323.87 | -7.2258 |
| 64 | -30.06 | 15.2997 | -29.62 | 15.7371 |
| 65 | 173.78 | -11.5822 | 176.36 | -8.9953 |
| 66 | 38.32 | 30.4421 | 39.34 | 31.4617 |
| 67 | 155.99 | 22.2706 | 156.82 | 23.1041 |
| 68 | 126.29 | 22.5443 | 127.07 | 23.3233 |
| 69 | 219.95 | 18.7045 | 221.29 | 20.0389 |
| 70 | 68.16 | 5.5675 | 69.87 | 7.2781 |
| 71 | 87.05 | -8.2643 | 88.15 | -7.1669 |
| 72 | 131.54 | -17.3941 | 132.25 | -16.6877 |
| 73 | -22.24 | 15.2658 | -21.59 | 15.9140 |
| 74 | 39.48 | 22.0846 | 40.08 | 22.6888 |
| 75 | 54.42 | 21.8606 | 55.83 | 23.2745 |
| 76 | 74.02 | 8.5212 | 74.26 | 8.7684 |
| 77 | 129.39 | 37.7524 | 130.77 | 39.1289 |
| 78 | 225.75 | 0.5101 | 227.30 | 2.0613 |
| 79 | 135.32 | -4.2184 | 136.61 | -2.9240 |
| 80 | 47.53 | 10.3084 | 48.25 | 11.0348 |
| 81 | 96.67 | 9.8401 | 97.47 | 10.6404 |
| 82 | -108.09 | 12.3482 | -107.28 | 13.1614 |
| 83 | -173.62 | -4.5712 | -172.66 | -3.6080 |
| 84 | -17.86 | 0.4871 | -17.50 | 0.8387 |
| 85 | -159.63 | -41.9170 | -158.93 | -41.2146 |
| 86 | 20.02 | 13.6630 | 20.33 | 13.9721 |
| 87 | -41.90 | 12.5590 | -41.10 | 13.3654 |
| 88 | -370.96 | 23.9270 | -369.61 | 25.2796 |
| 89 | -176.24 | 23.9419 | -175.30 | 24.8751 |
| 90 | -106.34 | 2.6629 | -105.67 | 3.3269 |
| 91 | 43.55 | 5.8860 | 44.74 | 7.0814 |
| 92 | -7.51 | 0.3365 | -6.23 | 1.6140 |
| 93 | 37.17 | 19.7669 | 38.10 | 20.7009 |
| 94 | 41.02 | -3.5983 | 42.28 | -2.3426 |
| 95 | -348.06 | -6.2392 | -345.96 | -4.1459 |
| 96 | -76.21 | 11.5407 | -75.35 | 12.3975 |
| 97 | -130.64 | 0.8185 | -129.32 | 2.1381 |
| 98 | 176.40 | -5.2039 | 177.90 | -3.7025 |
| 99 | 64.30 | -3.5686 | 65.26 | -2.6039 |
| 100 | -90.78 | 8.0734 | -90.48 | 8.3688 |
| 101 | 18.00 | -2.4491 | 19.13 | -1.3243 |
| 102 | -1.26 | 9.2731 | 0.62 | 11.1467 |
| 103 | -150.88 | 20.8164 | -149.90 | 21.8018 |
| 104 | -207.32 | 0.5846 | -206.78 | 1.1228 |
| 105 | -89.67 | 17.6203 | -88.77 | 18.5166 |
| 106 | -86.75 | 14.1719 | -85.57 | 15.3444 |
| 107 | -79.22 | 45.5763 | -78.33 | 46.4666 |
| 108 | -87.08 | 38.8805 | -85.74 | 40.2175 |
| 109 | 11.10 | 19.5774 | 11.60 | 20.0765 |
| 110 | -198.42 | -11.4046 | -197.49 | -10.4734 |
| 111 | -346.89 | 15.4683 | -346.01 | 16.3484 |
| 112 | -357.51 | 2.3296 | -356.22 | 3.6229 |
| 113 | 36.29 | -9.1768 | 38.13 | -7.3353 |
| 114 | -120.23 | 26.6727 | -118.70 | 28.2002 |
| 115 | -37.66 | 30.2835 | -36.73 | 31.2160 |
| 116 | 267.81 | -7.3424 | 269.40 | -5.7516 |
| 117 | -31.97 | -6.5094 | -31.13 | -5.6700 |
| 118 | 48.03 | -4.5413 | 48.67 | -3.8954 |
| 119 | 235.43 | -5.9401 | 236.49 | -4.8804 |
| 120 | 58.28 | 13.1092 | 59.38 | 14.2051 |
| 121 | -63.89 | -4.4450 | -63.50 | -4.0486 |
| 122 | 184.49 | -8.3724 | 185.69 | -7.1759 |
| 123 | -97.17 | 28.3960 | -96.05 | 29.5219 |
| 124 | -304.09 | 7.2940 | -303.22 | 8.1616 |
| 125 | 55.25 | -7.3756 | 57.25 | -5.3753 |
| 126 | 65.22 | 5.1674 | 66.31 | 6.2656 |
| 127 | -64.82 | -0.7176 | -64.60 | -0.5032 |
| 128 | -63.51 | -1.3305 | -60.91 | 1.2656 |
| 129 | -588.65 | -18.0301 | -587.40 | -16.7791 |
| 130 | -180.61 | 11.5001 | -179.67 | 12.4332 |
| 131 | -94.84 | 1.1604 | -93.87 | 2.1331 |
| 132 | -44.85 | -6.9413 | -43.95 | -6.0456 |
| 133 | 128.04 | 20.3907 | 129.35 | 21.7028 |
| 134 | -66.49 | 15.4528 | -66.19 | 15.7470 |
| 135 | 83.55 | 44.0449 | 85.20 | 45.6877 |
| 136 | 51.81 | 2.6371 | 52.94 | 3.7692 |
| 137 | -6.32 | 0.0274 | -6.06 | 0.2910 |
| 138 | 63.54 | 16.0685 | 64.48 | 17.0109 |
| 139 | -256.92 | 9.7808 | -255.69 | 11.0017 |
| 140 | 23.56 | -1.8285 | 24.65 | -0.7369 |
| 141 | -91.03 | 23.7682 | -89.99 | 24.8079 |
| 142 | -98.26 | -11.9917 | -96.54 | -10.2752 |
| 143 | -179.63 | 12.7823 | -178.72 | 13.6953 |
| 144 | 182.48 | 3.4247 | 184.21 | 5.1519 |
| 145 | -138.50 | 35.3899 | -137.65 | 36.2415 |
| 146 | -57.37 | -2.3644 | -56.71 | -1.7032 |
| 147 | -69.07 | -1.0148 | -68.19 | -0.1322 |
| 148 | -250.76 | 9.0151 | -249.96 | 9.8169 |
| 149 | -86.30 | 30.6982 | -85.12 | 31.8735 |
| 150 | -99.20 | 20.1702 | -98.32 | 21.0492 |
| 151 | -215.23 | 9.9766 | -214.42 | 10.7887 |
| 152 | 63.87 | 4.6798 | 65.02 | 5.8311 |
| 153 | 280.99 | -20.6662 | 283.25 | -18.4060 |
| 154 | -306.28 | 6.3777 | -305.59 | 7.0661 |
| 155 | -67.84 | 4.3966 | -67.20 | 5.0366 |
| 156 | -64.46 | 13.3242 | -63.52 | 14.2644 |
| 157 | -238.75 | 1.9356 | -238.38 | 2.3024 |
| 158 | -164.91 | -0.7917 | -164.07 | 0.0518 |
| 159 | 179.84 | -0.5483 | 182.46 | 2.0697 |
| 160 | 131.32 | 3.4996 | 133.23 | 5.4149 |
| 161 | -47.74 | 31.6117 | -45.93 | 33.4206 |
| 162 | -64.95 | -0.6972 | -64.74 | -0.4897 |
| 163 | -40.77 | 1.7113 | -39.34 | 3.1472 |
| 164 | 59.55 | 7.2623 | 60.95 | 8.6617 |
| 165 | -142.32 | -5.6947 | -141.17 | -4.5353 |
| MD | 8.37 | 9.52 | ||
| MAD | 12.75 | 13.19 | ||
| RMSD | 17.02 | 17.60 | ||