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),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 117.08 | -11.8986 | 118.83 | -10.1556 |
| 2 | 14.89 | 4.6915 | 19.17 | 8.9705 |
| 3 | -74.52 | -9.9999 | -62.21 | 2.3071 |
| 4 | 51.89 | -12.3302 | 57.70 | -6.5152 |
| 5 | 96.81 | -6.5341 | 99.67 | -3.6751 |
| 6 | 87.49 | -7.3738 | 91.26 | -3.6048 |
| 7 | -80.50 | 3.2959 | -80.40 | 3.3929 |
| 8 | -87.88 | -0.0219 | -81.70 | 6.1561 |
| 9 | 94.20 | -7.6592 | 97.58 | -4.2762 |
| 10 | 62.06 | -11.3758 | 67.08 | -6.3538 |
| 11 | -67.00 | 2.9268 | -63.55 | 6.3758 |
| 12 | 4.92 | -1.3748 | 6.57 | 0.2752 |
| 13 | -6.36 | 1.3653 | -4.07 | 3.6573 |
| 14 | 202.59 | -10.2496 | 217.71 | 4.8664 |
| 15 | 153.81 | -13.9750 | 157.47 | -10.3120 |
| 16 | 66.60 | -4.0490 | 75.29 | 4.6410 |
| 17 | 79.12 | -14.6763 | 82.04 | -11.7533 |
| 18 | -5.45 | -3.3100 | -4.18 | -2.0380 |
| 19 | 69.54 | -10.2737 | 75.62 | -4.1937 |
| 20 | 303.63 | -11.5002 | 318.86 | 3.7358 |
| 21 | 122.39 | -22.9893 | 125.24 | -20.1483 |
| 22 | 77.42 | -4.6030 | 82.04 | 0.0160 |
| 23 | 29.62 | -3.7917 | 40.74 | 7.3293 |
| 24 | 145.27 | -21.3498 | 149.70 | -16.9248 |
| 25 | -33.54 | 1.2628 | -30.17 | 4.6308 |
| 26 | -54.19 | -0.2712 | -52.84 | 1.0798 |
| 27 | -65.53 | -1.2717 | -65.62 | -1.3667 |
| 28 | 223.16 | -5.1342 | 226.90 | -1.3962 |
| 29 | 128.83 | -12.6928 | 134.22 | -7.2988 |
| 30 | 3.39 | 8.6251 | 5.54 | 10.7741 |
| 31 | 194.21 | -5.1409 | 196.25 | -3.1009 |
| 32 | 317.64 | -29.1210 | 336.77 | -9.9960 |
| 33 | 238.41 | -8.4319 | 240.47 | -6.3659 |
| 34 | -2.29 | 7.4209 | 9.37 | 19.0879 |
| 35 | -11.27 | -6.3508 | -5.39 | -0.4698 |
| 36 | -38.57 | -4.1380 | -24.03 | 10.4030 |
| 37 | -204.54 | -5.1762 | -201.54 | -2.1792 |
| 38 | 39.90 | -1.7555 | 42.04 | 0.3885 |
| 39 | 20.95 | -4.5679 | 25.18 | -0.3399 |
| 40 | 127.39 | -17.5896 | 139.58 | -5.3976 |
| 41 | 268.66 | -4.4702 | 275.42 | 2.2908 |
| 42 | 305.39 | -10.6929 | 317.71 | 1.6231 |
| 43 | 9.65 | -22.1984 | 15.53 | -16.3214 |
| 44 | 1.76 | -1.9901 | 2.86 | -0.8891 |
| 45 | 58.78 | -6.7709 | 65.08 | -0.4639 |
| 46 | 24.97 | -11.6554 | 31.10 | -5.5214 |
| 47 | 50.61 | 1.0900 | 68.38 | 18.8610 |
| 48 | 85.57 | -10.7579 | 88.32 | -8.0049 |
| 49 | 78.57 | -14.9319 | 84.49 | -9.0089 |
| 50 | 53.28 | -9.3466 | 56.77 | -5.8486 |
| 51 | 89.61 | 1.3142 | 102.98 | 14.6902 |
| 52 | -26.76 | -14.0642 | -25.66 | -12.9652 |
| 53 | 36.54 | -11.4426 | 36.84 | -11.1396 |
| 54 | 4.19 | -12.7579 | 8.95 | -7.9939 |
| 55 | 404.64 | -29.0218 | 413.30 | -20.3688 |
| 56 | 240.57 | -7.8856 | 256.03 | 7.5684 |
| 57 | 58.93 | -6.3668 | 65.04 | -0.2538 |
| 58 | 14.57 | 1.3489 | 19.97 | 6.7479 |
| 59 | 44.37 | -5.4500 | 46.98 | -2.8340 |
| 60 | 273.89 | -8.2350 | 278.27 | -3.8550 |
| 61 | 83.63 | -13.3102 | 87.83 | -9.1072 |
| 62 | 0.68 | -1.5312 | 2.21 | -0.0022 |
| 63 | 309.87 | -21.2284 | 317.25 | -13.8514 |
| 64 | -46.46 | -1.1016 | -44.64 | 0.7224 |
| 65 | 167.97 | -17.3904 | 174.54 | -10.8174 |
| 66 | 6.19 | -1.6874 | 12.31 | 4.4306 |
| 67 | 124.69 | -9.0239 | 127.33 | -6.3899 |
| 68 | 103.60 | -0.1507 | 104.96 | 1.2153 |
| 69 | 198.92 | -2.3293 | 203.41 | 2.1667 |
| 70 | 58.45 | -4.1416 | 62.42 | -0.1756 |
| 71 | 85.56 | -9.7560 | 87.39 | -7.9230 |
| 72 | 131.25 | -17.6868 | 142.13 | -6.8038 |
| 73 | -41.10 | -3.5982 | -40.18 | -2.6762 |
| 74 | 5.80 | -11.5945 | 10.61 | -6.7855 |
| 75 | 34.04 | 1.4855 | 35.96 | 3.4065 |
| 76 | 61.97 | -3.5288 | 68.42 | 2.9232 |
| 77 | 88.92 | -2.7217 | 92.74 | 1.1043 |
| 78 | 208.92 | -16.3161 | 212.72 | -12.5211 |
| 79 | 133.23 | -6.3081 | 136.65 | -2.8861 |
| 80 | 30.10 | -7.1226 | 34.35 | -2.8656 |
| 81 | 81.82 | -5.0070 | 96.28 | 9.4500 |
| 82 | -118.83 | 1.6115 | -116.82 | 3.6195 |
| 83 | -169.11 | -0.0638 | -163.09 | 5.9572 |
| 84 | -20.11 | -1.7630 | -19.28 | -0.9360 |
| 85 | -125.15 | -7.4299 | -125.75 | -8.0359 |
| 86 | 4.92 | -1.4395 | 6.61 | 0.2505 |
| 87 | -65.90 | -11.4364 | -63.12 | -8.6604 |
| 88 | -409.48 | -14.5962 | -407.49 | -12.6032 |
| 89 | -206.57 | -6.3865 | -204.32 | -4.1385 |
| 90 | -110.74 | -1.7413 | -110.06 | -1.0563 |
| 91 | 27.85 | -9.8121 | 29.01 | -8.6491 |
| 92 | -10.47 | -2.6307 | -8.22 | -0.3727 |
| 93 | 19.39 | 1.9889 | 23.00 | 5.5989 |
| 94 | 30.70 | -13.9254 | 32.92 | -11.7064 |
| 95 | -357.58 | -15.7676 | -353.30 | -11.4886 |
| 96 | -94.58 | -6.8261 | -91.30 | -3.5531 |
| 97 | -136.95 | -5.4918 | -134.62 | -3.1578 |
| 98 | 162.06 | -19.5497 | 165.58 | -16.0297 |
| 99 | 57.75 | -10.1133 | 59.60 | -8.2703 |
| 100 | -95.50 | 3.3499 | -95.73 | 3.1249 |
| 101 | 7.58 | -12.8683 | 10.21 | -10.2463 |
| 102 | -15.29 | -4.7590 | -8.90 | 1.6290 |
| 103 | -167.01 | 4.6908 | -165.15 | 6.5508 |
| 104 | -208.82 | -0.9145 | -201.03 | 6.8685 |
| 105 | -104.09 | 3.2013 | -102.65 | 4.6393 |
| 106 | -102.41 | -1.4975 | -100.31 | 0.6115 |
| 107 | -110.97 | 13.8297 | -107.70 | 17.1007 |
| 108 | -139.06 | -13.1036 | -134.17 | -8.2096 |
| 109 | -6.16 | 2.3119 | -4.58 | 3.8919 |
| 110 | -190.56 | -3.5478 | -188.60 | -1.5838 |
| 111 | -355.78 | 6.5762 | -355.42 | 6.9312 |
| 112 | -374.64 | -14.7989 | -372.62 | -12.7789 |
| 113 | 33.86 | -11.6077 | 44.89 | -0.5727 |
| 114 | -137.81 | 9.0867 | -134.39 | 12.5117 |
| 115 | -65.85 | 2.0937 | -64.44 | 3.5027 |
| 116 | 251.36 | -23.7915 | 256.91 | -18.2425 |
| 117 | -25.38 | 0.0783 | -25.41 | 0.0463 |
| 118 | 39.98 | -12.5919 | 41.51 | -11.0599 |
| 119 | 231.01 | -10.3536 | 234.39 | -6.9786 |
| 120 | 41.68 | -3.4943 | 57.38 | 12.2097 |
| 121 | -61.75 | -2.3021 | -60.81 | -1.3651 |
| 122 | 161.19 | -31.6766 | 162.90 | -29.9636 |
| 123 | -121.03 | 4.5427 | -118.03 | 7.5357 |
| 124 | -313.50 | -2.1144 | -313.52 | -2.1364 |
| 125 | 47.52 | -15.1011 | 59.60 | -3.0201 |
| 126 | 48.80 | -11.2516 | 51.02 | -9.0246 |
| 127 | -65.38 | -1.2787 | -65.53 | -1.4307 |
| 128 | -70.22 | -8.0410 | -64.49 | -2.3080 |
| 129 | -572.00 | -1.3802 | -574.19 | -3.5712 |
| 130 | -210.86 | -18.7499 | -208.29 | -16.1869 |
| 131 | -99.13 | -3.1341 | -96.57 | -0.5691 |
| 132 | -45.07 | -7.1586 | -44.79 | -6.8806 |
| 133 | 105.15 | -2.4940 | 112.30 | 4.6530 |
| 134 | -79.59 | 2.3510 | -79.08 | 2.8610 |
| 135 | 37.80 | -1.7119 | 42.80 | 3.2871 |
| 136 | 37.19 | -11.9888 | 38.10 | -11.0758 |
| 137 | -8.85 | -2.4990 | -8.07 | -1.7210 |
| 138 | 43.37 | -4.0989 | 51.32 | 3.8491 |
| 139 | -260.26 | 6.4338 | -258.11 | 8.5838 |
| 140 | 14.45 | -10.9428 | 15.93 | -9.4598 |
| 141 | -123.85 | -9.0503 | -119.90 | -5.0993 |
| 142 | -102.18 | -15.9087 | -100.26 | -13.9927 |
| 143 | -189.37 | 3.0454 | -187.14 | 5.2714 |
| 144 | 166.76 | -12.3015 | 171.91 | -7.1485 |
| 145 | -202.43 | -28.5427 | -201.51 | -27.6217 |
| 146 | -60.51 | -5.5080 | -54.17 | 0.8340 |
| 147 | -67.77 | 0.2867 | -66.43 | 1.6287 |
| 148 | -284.45 | -24.6805 | -284.61 | -24.8335 |
| 149 | -123.55 | -6.5527 | -120.19 | -3.1937 |
| 150 | -121.95 | -2.5829 | -118.98 | 0.3831 |
| 151 | -225.82 | -0.6099 | -225.18 | 0.0321 |
| 152 | 50.93 | -8.2604 | 53.53 | -5.6614 |
| 153 | 275.14 | -26.5104 | 279.49 | -22.1574 |
| 154 | -319.95 | -7.2945 | -320.59 | -7.9365 |
| 155 | -81.16 | -8.9230 | -71.96 | 0.2720 |
| 156 | -84.33 | -6.5369 | -83.04 | -5.2469 |
| 157 | -242.63 | -1.9470 | -242.77 | -2.0890 |
| 158 | -175.68 | -11.5605 | -174.89 | -10.7695 |
| 159 | 166.57 | -13.8209 | 172.62 | -7.7749 |
| 160 | 121.53 | -6.2897 | 126.64 | -1.1847 |
| 161 | -72.72 | 6.6344 | -68.71 | 10.6424 |
| 162 | -65.41 | -1.1623 | -65.59 | -1.3373 |
| 163 | -63.30 | -20.8189 | -61.03 | -18.5489 |
| 164 | 47.37 | -4.9219 | 50.18 | -2.1089 |
| 165 | -145.69 | -9.0637 | -141.93 | -5.3027 |
| MD | -6.90 | -2.70 | ||
| MAD | 8.20 | 6.58 | ||
| RMSD | 10.62 | 8.75 | ||
| max | 13.83 | 19.09 | ||
| min | -31.68 | -29.96 | ||