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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 124.49 | -4.4953 | 125.55 | -3.4272 |
| 2 | 38.06 | 27.8563 | 39.70 | 29.5003 |
| 3 | -61.86 | 2.6609 | -60.00 | 4.5163 |
| 4 | 70.14 | 5.9247 | 73.35 | 9.1341 |
| 5 | 117.76 | 14.4232 | 119.75 | 16.4128 |
| 6 | 101.29 | 6.4240 | 102.96 | 8.0957 |
| 7 | -79.55 | 4.2405 | -78.87 | 4.9216 |
| 8 | -95.88 | -8.0142 | -95.47 | -7.6102 |
| 9 | 111.65 | 9.7986 | 114.31 | 12.4599 |
| 10 | 63.31 | -10.1187 | 64.42 | -9.0137 |
| 11 | -55.18 | 14.7510 | -53.72 | 16.2044 |
| 12 | 10.62 | 4.3286 | 11.02 | 4.7303 |
| 13 | 7.43 | 15.1544 | 9.36 | 17.0852 |
| 14 | 216.58 | 3.7440 | 217.85 | 5.0052 |
| 15 | 165.80 | -1.9883 | 168.36 | 0.5735 |
| 16 | 73.15 | 2.4948 | 73.49 | 2.8339 |
| 17 | 89.92 | -3.8778 | 92.36 | -1.4379 |
| 18 | -2.94 | -0.7969 | -2.26 | -0.1166 |
| 19 | 98.18 | 18.3693 | 100.18 | 20.3666 |
| 20 | 317.66 | 2.5297 | 319.12 | 3.9881 |
| 21 | 131.78 | -13.6038 | 134.29 | -11.0907 |
| 22 | 96.28 | 14.2602 | 98.31 | 16.2867 |
| 23 | 33.28 | -0.1241 | 33.77 | 0.3613 |
| 24 | 173.68 | 7.0577 | 176.28 | 9.6543 |
| 25 | -16.65 | 18.1516 | -14.72 | 20.0818 |
| 26 | -46.49 | 7.4339 | -45.40 | 8.5204 |
| 27 | -71.09 | -6.8298 | -70.80 | -6.5378 |
| 28 | 239.80 | 11.5090 | 241.84 | 13.5455 |
| 29 | 136.50 | -5.0211 | 140.13 | -1.3878 |
| 30 | 16.92 | 22.1630 | 18.34 | 23.5795 |
| 31 | 199.75 | 0.3942 | 201.51 | 2.1538 |
| 32 | 320.90 | -25.8652 | 323.20 | -23.5635 |
| 33 | 247.94 | 1.1024 | 250.10 | 3.2638 |
| 34 | -2.08 | 7.6324 | -0.63 | 9.0870 |
| 35 | -11.53 | -6.6148 | -10.53 | -5.6132 |
| 36 | -36.67 | -2.2442 | -35.24 | -0.8141 |
| 37 | -214.32 | -14.9620 | -210.61 | -11.2505 |
| 38 | 52.23 | 10.5798 | 54.35 | 12.6989 |
| 39 | 38.70 | 13.1811 | 41.71 | 16.1827 |
| 40 | 156.99 | 12.0168 | 161.37 | 16.3970 |
| 41 | 284.71 | 11.5807 | 287.18 | 14.0425 |
| 42 | 318.16 | 2.0733 | 319.69 | 3.6030 |
| 43 | 22.02 | -9.8267 | 25.43 | -6.4151 |
| 44 | 4.18 | 0.4288 | 4.79 | 1.0347 |
| 45 | 66.81 | 1.2645 | 67.26 | 1.7145 |
| 46 | 36.05 | -0.5712 | 36.84 | 0.2203 |
| 47 | 65.58 | 16.0598 | 66.72 | 17.2027 |
| 48 | 79.04 | -17.2826 | 81.45 | -14.8711 |
| 49 | 96.01 | 2.5029 | 99.33 | 5.8300 |
| 50 | 62.80 | 0.1773 | 65.03 | 2.4040 |
| 51 | 94.31 | 6.0140 | 95.75 | 7.4534 |
| 52 | -20.36 | -7.6699 | -18.73 | -6.0339 |
| 53 | 34.67 | -13.3133 | 35.95 | -12.0363 |
| 54 | 30.12 | 13.1768 | 33.73 | 16.7864 |
| 55 | 424.56 | -9.1050 | 429.04 | -4.6266 |
| 56 | 244.59 | -3.8685 | 246.20 | -2.2602 |
| 57 | 66.70 | 1.4031 | 67.00 | 1.7034 |
| 58 | 24.87 | 11.6465 | 25.52 | 12.3032 |
| 59 | 50.14 | 0.3277 | 52.11 | 2.2905 |
| 60 | 301.06 | 18.9415 | 303.28 | 21.1597 |
| 61 | 97.33 | 0.3932 | 100.26 | 3.3229 |
| 62 | 2.39 | 0.1826 | 3.37 | 1.1627 |
| 63 | 322.89 | -8.2092 | 327.30 | -3.7970 |
| 64 | -44.52 | 0.8366 | -43.94 | 1.4222 |
| 65 | 172.98 | -12.3790 | 176.89 | -8.4711 |
| 66 | 22.07 | 14.1960 | 23.61 | 15.7379 |
| 67 | 140.21 | 6.4966 | 141.45 | 7.7370 |
| 68 | 116.48 | 12.7273 | 117.54 | 13.7943 |
| 69 | 220.90 | 19.6537 | 222.78 | 21.5336 |
| 70 | 64.49 | 1.8937 | 67.10 | 4.5079 |
| 71 | 78.56 | -16.7577 | 80.19 | -15.1239 |
| 72 | 123.85 | -25.0897 | 124.81 | -24.1291 |
| 73 | -39.43 | -1.9308 | -38.45 | -0.9422 |
| 74 | 12.95 | -4.4440 | 13.87 | -3.5206 |
| 75 | 39.38 | 6.8182 | 41.39 | 8.8359 |
| 76 | 67.92 | 2.4279 | 68.26 | 2.7674 |
| 77 | 112.61 | 20.9752 | 114.65 | 23.0164 |
| 78 | 214.10 | -11.1418 | 216.36 | -8.8728 |
| 79 | 142.55 | 3.0090 | 144.29 | 4.7539 |
| 80 | 34.68 | -2.5443 | 35.80 | -1.4156 |
| 81 | 98.06 | 11.2302 | 99.15 | 12.3263 |
| 82 | -120.57 | -0.1287 | -119.36 | 1.0847 |
| 83 | -188.58 | -19.5317 | -187.15 | -18.1000 |
| 84 | -19.18 | -0.8323 | -18.63 | -0.2907 |
| 85 | -145.69 | -27.9684 | -144.83 | -27.1111 |
| 86 | 10.64 | 4.2862 | 11.07 | 4.7107 |
| 87 | -64.51 | -10.0464 | -63.26 | -8.7959 |
| 88 | -412.70 | -17.8134 | -410.59 | -15.7061 |
| 89 | -207.04 | -6.8580 | -205.60 | -5.4258 |
| 90 | -104.13 | 4.8738 | -103.33 | 5.6662 |
| 91 | 26.39 | -11.2697 | 28.15 | -9.5101 |
| 92 | -10.02 | -2.1755 | -8.03 | -0.1889 |
| 93 | 38.34 | 20.9313 | 39.73 | 22.3300 |
| 94 | 41.97 | -2.6533 | 43.77 | -0.8489 |
| 95 | -367.54 | -25.7191 | -364.28 | -22.4591 |
| 96 | -83.26 | 4.4902 | -81.95 | 5.8034 |
| 97 | -132.37 | -0.9051 | -130.34 | 1.1226 |
| 98 | 177.39 | -4.2193 | 179.51 | -2.0958 |
| 99 | 63.25 | -4.6162 | 64.66 | -3.2084 |
| 100 | -102.49 | -3.6331 | -102.08 | -3.2232 |
| 101 | 21.51 | 1.0591 | 23.02 | 2.5715 |
| 102 | -10.21 | 0.3237 | -7.30 | 3.2302 |
| 103 | -167.56 | 4.1391 | -166.09 | 5.6064 |
| 104 | -222.46 | -14.5573 | -221.69 | -13.7859 |
| 105 | -103.37 | 3.9173 | -102.02 | 5.2622 |
| 106 | -100.74 | 0.1764 | -99.04 | 1.8762 |
| 107 | -91.17 | 33.6248 | -89.83 | 34.9689 |
| 108 | -112.74 | 13.2210 | -110.64 | 15.3226 |
| 109 | 6.31 | 14.7853 | 7.03 | 15.5079 |
| 110 | -202.37 | -15.3591 | -200.95 | -13.9398 |
| 111 | -363.61 | -1.2592 | -362.32 | 0.0297 |
| 112 | -388.63 | -28.7861 | -386.62 | -26.7747 |
| 113 | 20.38 | -25.0874 | 23.16 | -22.3072 |
| 114 | -137.23 | 9.6684 | -134.95 | 11.9494 |
| 115 | -66.77 | 1.1742 | -65.45 | 2.4951 |
| 116 | 276.52 | 1.3622 | 278.83 | 3.6801 |
| 117 | -33.69 | -8.2309 | -32.51 | -7.0491 |
| 118 | 35.75 | -16.8184 | 36.68 | -15.8875 |
| 119 | 255.78 | 14.4141 | 257.30 | 15.9336 |
| 120 | 51.39 | 6.2181 | 52.92 | 7.7448 |
| 121 | -68.00 | -8.5540 | -67.42 | -7.9726 |
| 122 | 170.21 | -22.6569 | 172.00 | -20.8653 |
| 123 | -105.96 | 19.6116 | -104.23 | 21.3389 |
| 124 | -327.47 | -16.0871 | -326.28 | -14.8964 |
| 125 | 47.72 | -14.8985 | 50.75 | -11.8689 |
| 126 | 55.52 | -4.5273 | 57.19 | -2.8563 |
| 127 | -70.94 | -6.8397 | -70.68 | -6.5753 |
| 128 | -69.63 | -7.4450 | -65.64 | -3.4579 |
| 129 | -629.47 | -58.8562 | -627.65 | -57.0381 |
| 130 | -207.58 | -15.4770 | -206.14 | -14.0358 |
| 131 | -98.97 | -2.9684 | -97.51 | -1.5147 |
| 132 | -48.65 | -10.7432 | -47.37 | -9.4606 |
| 133 | 132.02 | 24.3701 | 133.99 | 26.3429 |
| 134 | -80.48 | 1.4608 | -80.08 | 1.8583 |
| 135 | 70.13 | 30.6150 | 72.53 | 33.0209 |
| 136 | 35.54 | -13.6320 | 37.17 | -12.0022 |
| 137 | -7.76 | -1.4116 | -7.40 | -1.0477 |
| 138 | 54.51 | 7.0375 | 55.90 | 8.4268 |
| 139 | -273.99 | -7.2907 | -272.13 | -5.4371 |
| 140 | 11.24 | -14.1506 | 12.77 | -12.6157 |
| 141 | -111.11 | 3.6910 | -109.53 | 5.2648 |
| 142 | -112.60 | -26.3285 | -110.08 | -23.8161 |
| 143 | -190.95 | 1.4686 | -189.55 | 2.8631 |
| 144 | 187.69 | 8.6323 | 190.21 | 11.1460 |
| 145 | -182.27 | -8.3785 | -180.96 | -7.0737 |
| 146 | -64.91 | -9.9062 | -63.88 | -8.8750 |
| 147 | -76.10 | -8.0450 | -74.89 | -6.8313 |
| 148 | -290.45 | -30.6747 | -289.25 | -29.4785 |
| 149 | -109.00 | 7.9925 | -107.23 | 9.7664 |
| 150 | -125.38 | -6.0112 | -124.02 | -4.6494 |
| 151 | -231.53 | -6.3239 | -230.43 | -5.2188 |
| 152 | 56.56 | -2.6261 | 58.23 | -0.9519 |
| 153 | 289.03 | -12.6187 | 292.44 | -9.2101 |
| 154 | -340.16 | -27.5063 | -339.19 | -26.5286 |
| 155 | -87.86 | -15.6254 | -86.86 | -14.6241 |
| 156 | -81.17 | -3.3771 | -79.87 | -2.0851 |
| 157 | -254.37 | -13.6890 | -253.81 | -13.1299 |
| 158 | -192.17 | -28.0451 | -190.92 | -26.7963 |
| 159 | 183.28 | 2.8919 | 187.27 | 6.8830 |
| 160 | 140.31 | 12.4877 | 143.19 | 15.3688 |
| 161 | -58.58 | 20.7787 | -55.95 | 23.4005 |
| 162 | -71.08 | -6.8320 | -70.84 | -6.5924 |
| 163 | -55.19 | -12.7044 | -52.98 | -10.4975 |
| 164 | 52.18 | -0.1077 | 54.22 | 1.9305 |
| 165 | -166.40 | -29.7711 | -164.64 | -28.0143 |
| MD | -1.38 | 0.33 | ||
| MAD | 10.16 | 10.23 | ||
| RMSD | 13.53 | 13.52 | ||