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. J. Chem. Theory Comput. 2011, 7, 291-309.
| DSD-BLYP | DSD-BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 125.45 | -3.5314 | 126.00 | -2.9858 |
| 2 | 5.84 | -4.3551 | 6.79 | -3.4125 |
| 3 | -72.86 | -8.3444 | -71.67 | -7.1479 |
| 4 | 57.45 | -6.7643 | 59.54 | -4.6785 |
| 5 | 103.10 | -0.2398 | 104.20 | 0.8590 |
| 6 | 89.49 | -5.3683 | 90.49 | -4.3724 |
| 7 | -83.08 | 0.7111 | -82.84 | 0.9488 |
| 8 | -89.46 | -1.6024 | -89.27 | -1.4141 |
| 9 | 97.11 | -4.7467 | 98.85 | -3.0068 |
| 10 | 69.33 | -4.0970 | 70.00 | -3.4294 |
| 11 | -71.85 | -1.9217 | -71.04 | -1.1092 |
| 12 | 4.98 | -1.3167 | 5.18 | -1.1078 |
| 13 | -10.68 | -2.9485 | -9.59 | -1.8609 |
| 14 | 210.93 | -1.9112 | 211.67 | -1.1667 |
| 15 | 163.09 | -4.6969 | 164.64 | -3.1460 |
| 16 | 69.08 | -1.5693 | 69.25 | -1.4024 |
| 17 | 86.83 | -6.9613 | 88.11 | -5.6787 |
| 18 | -4.41 | -2.2728 | -4.06 | -1.9148 |
| 19 | 73.03 | -6.7805 | 74.25 | -5.5626 |
| 20 | 314.55 | -0.5799 | 315.42 | 0.2899 |
| 21 | 138.12 | -7.2590 | 139.71 | -5.6720 |
| 22 | 78.00 | -4.0238 | 79.17 | -2.8518 |
| 23 | 31.00 | -2.4096 | 31.26 | -2.1515 |
| 24 | 156.57 | -10.0482 | 158.26 | -8.3624 |
| 25 | -38.02 | -3.2221 | -36.88 | -2.0808 |
| 26 | -57.97 | -4.0464 | -57.32 | -3.3934 |
| 27 | -66.13 | -1.8736 | -66.00 | -1.7474 |
| 28 | 229.44 | 1.1472 | 230.64 | 2.3505 |
| 29 | 139.02 | -2.5059 | 141.36 | -0.1652 |
| 30 | -3.43 | 1.8061 | -2.63 | 2.6131 |
| 31 | 200.76 | 1.4042 | 201.74 | 2.3820 |
| 32 | 336.27 | -10.4985 | 337.78 | -8.9881 |
| 33 | 248.10 | 1.2603 | 249.28 | 2.4410 |
| 34 | -6.04 | 3.6786 | -5.21 | 4.5102 |
| 35 | -9.49 | -4.5773 | -8.87 | -3.9560 |
| 36 | -34.80 | -0.3702 | -33.92 | 0.5085 |
| 37 | -207.25 | -7.8912 | -204.86 | -5.5021 |
| 38 | 38.92 | -2.7382 | 40.21 | -1.4483 |
| 39 | 21.35 | -4.1770 | 23.22 | -2.3078 |
| 40 | 131.29 | -13.6833 | 134.05 | -10.9267 |
| 41 | 273.41 | 0.2728 | 275.06 | 1.9215 |
| 42 | 316.00 | -0.0824 | 316.94 | 0.8596 |
| 43 | 22.52 | -9.3299 | 24.65 | -7.1975 |
| 44 | 2.74 | -1.0148 | 3.07 | -0.6841 |
| 45 | 63.87 | -1.6734 | 64.13 | -1.4194 |
| 46 | 31.03 | -5.5913 | 31.56 | -5.0659 |
| 47 | 46.83 | -2.6811 | 47.43 | -2.0820 |
| 48 | 91.65 | -4.6803 | 93.10 | -3.2255 |
| 49 | 85.78 | -7.7232 | 87.94 | -5.5592 |
| 50 | 60.34 | -2.2829 | 61.62 | -1.0023 |
| 51 | 87.48 | -0.8165 | 88.21 | -0.0858 |
| 52 | -19.08 | -6.3903 | -18.13 | -5.4325 |
| 53 | 43.00 | -4.9827 | 43.73 | -4.2505 |
| 54 | 3.58 | -13.3708 | 5.80 | -11.1510 |
| 55 | 427.12 | -6.5466 | 429.84 | -3.8266 |
| 56 | 248.80 | 0.3461 | 249.62 | 1.1631 |
| 57 | 64.06 | -1.2319 | 64.26 | -1.0372 |
| 58 | 12.80 | -0.4171 | 13.20 | -0.0211 |
| 59 | 48.62 | -1.1930 | 49.54 | -0.2770 |
| 60 | 282.55 | 0.4303 | 283.97 | 1.8434 |
| 61 | 90.12 | -6.8239 | 91.85 | -5.0864 |
| 62 | 1.63 | -0.5798 | 2.16 | -0.0507 |
| 63 | 324.83 | -6.2647 | 327.45 | -3.6445 |
| 64 | -47.90 | -2.5446 | -47.61 | -2.2569 |
| 65 | 180.62 | -4.7358 | 183.04 | -2.3162 |
| 66 | 4.73 | -3.1454 | 5.69 | -2.1863 |
| 67 | 129.40 | -4.3135 | 130.14 | -3.5720 |
| 68 | 103.29 | -0.4635 | 103.83 | 0.0831 |
| 69 | 204.00 | 2.7489 | 204.99 | 3.7464 |
| 70 | 61.50 | -1.0973 | 63.15 | 0.5595 |
| 71 | 91.07 | -4.2468 | 92.09 | -3.2269 |
| 72 | 145.66 | -3.2750 | 146.16 | -2.7742 |
| 73 | -41.14 | -3.6366 | -40.52 | -3.0164 |
| 74 | 10.59 | -6.8028 | 11.17 | -6.2254 |
| 75 | 33.28 | 0.7223 | 34.41 | 1.8531 |
| 76 | 64.13 | -1.3665 | 64.31 | -1.1838 |
| 77 | 90.65 | -0.9879 | 91.86 | 0.2258 |
| 78 | 217.63 | -7.6118 | 218.95 | -6.2909 |
| 79 | 140.52 | 0.9833 | 141.37 | 1.8304 |
| 80 | 33.06 | -4.1650 | 33.79 | -3.4349 |
| 81 | 82.30 | -4.5209 | 82.87 | -3.9584 |
| 82 | -122.64 | -2.2026 | -121.91 | -1.4693 |
| 83 | -171.45 | -2.4000 | -170.58 | -1.5350 |
| 84 | -19.14 | -0.7934 | -18.80 | -0.4542 |
| 85 | -122.35 | -4.6298 | -122.02 | -4.3013 |
| 86 | 5.02 | -1.3381 | 5.24 | -1.1178 |
| 87 | -60.13 | -5.6657 | -59.31 | -4.8498 |
| 88 | -404.54 | -9.6503 | -403.18 | -8.2909 |
| 89 | -205.03 | -4.8462 | -204.13 | -3.9515 |
| 90 | -107.84 | 1.1579 | -107.56 | 1.4398 |
| 91 | 30.14 | -7.5221 | 31.19 | -6.4716 |
| 92 | -8.92 | -1.0783 | -7.62 | 0.2272 |
| 93 | 15.82 | -1.5842 | 16.66 | -0.7390 |
| 94 | 38.04 | -6.5835 | 39.06 | -5.5575 |
| 95 | -351.87 | -10.0523 | -349.71 | -7.8977 |
| 96 | -92.91 | -5.1614 | -92.09 | -4.3381 |
| 97 | -135.95 | -4.4926 | -134.68 | -3.2212 |
| 98 | 174.30 | -7.3058 | 175.44 | -6.1689 |
| 99 | 64.33 | -3.5396 | 65.16 | -2.7073 |
| 100 | -100.94 | -2.0829 | -100.72 | -1.8656 |
| 101 | 18.43 | -2.0202 | 19.18 | -1.2774 |
| 102 | -13.13 | -2.6004 | -11.23 | -0.7031 |
| 103 | -175.36 | -3.6587 | -174.46 | -2.7663 |
| 104 | -211.93 | -4.0293 | -211.50 | -3.5980 |
| 105 | -108.25 | -0.9583 | -107.43 | -0.1423 |
| 106 | -104.42 | -3.5057 | -103.43 | -2.5128 |
| 107 | -123.83 | 0.9659 | -123.00 | 1.7947 |
| 108 | -136.83 | -10.8710 | -135.45 | -9.4881 |
| 109 | -8.53 | -0.0546 | -8.13 | 0.3446 |
| 110 | -190.25 | -3.2336 | -189.34 | -2.3272 |
| 111 | -368.27 | -5.9208 | -367.53 | -5.1793 |
| 112 | -372.90 | -13.0610 | -371.60 | -11.7582 |
| 113 | 42.47 | -2.9971 | 44.19 | -1.2771 |
| 114 | -147.63 | -0.7265 | -146.26 | 0.6431 |
| 115 | -69.25 | -1.3099 | -68.53 | -0.5842 |
| 116 | 269.28 | -5.8786 | 270.62 | -4.5326 |
| 117 | -25.32 | 0.1421 | -24.66 | 0.8017 |
| 118 | 47.12 | -5.4443 | 47.65 | -4.9207 |
| 119 | 239.51 | -1.8555 | 240.39 | -0.9786 |
| 120 | 42.70 | -2.4743 | 43.49 | -1.6865 |
| 121 | -61.55 | -2.1013 | -61.21 | -1.7587 |
| 122 | 180.11 | -12.7544 | 181.19 | -11.6745 |
| 123 | -123.66 | 1.9071 | -122.58 | 2.9896 |
| 124 | -319.96 | -8.5748 | -319.38 | -7.9986 |
| 125 | 54.92 | -7.7050 | 56.84 | -5.7816 |
| 126 | 55.13 | -4.9225 | 56.17 | -3.8835 |
| 127 | -65.96 | -1.8577 | -65.86 | -1.7592 |
| 128 | -69.09 | -6.9103 | -66.53 | -4.3457 |
| 129 | -577.37 | -6.7573 | -576.35 | -5.7323 |
| 130 | -200.94 | -8.8345 | -200.02 | -7.9146 |
| 131 | -102.08 | -6.0811 | -101.20 | -5.2020 |
| 132 | -39.25 | -1.3449 | -38.51 | -0.6027 |
| 133 | 106.30 | -1.3521 | 107.51 | -0.1354 |
| 134 | -84.05 | -2.1091 | -83.86 | -1.9185 |
| 135 | 35.24 | -4.2665 | 36.64 | -2.8674 |
| 136 | 44.02 | -5.1532 | 44.94 | -4.2326 |
| 137 | -7.51 | -1.1596 | -7.33 | -0.9776 |
| 138 | 47.84 | 0.3682 | 48.68 | 1.2054 |
| 139 | -272.12 | -5.4214 | -270.96 | -4.2607 |
| 140 | 19.13 | -6.2579 | 19.96 | -5.4301 |
| 141 | -123.68 | -8.8815 | -122.71 | -7.9091 |
| 142 | -94.13 | -7.8643 | -92.66 | -6.3926 |
| 143 | -195.80 | -3.3812 | -194.94 | -2.5202 |
| 144 | 173.52 | -5.5359 | 174.97 | -4.0866 |
| 145 | -184.80 | -10.9070 | -183.98 | -10.0904 |
| 146 | -58.05 | -3.0475 | -57.38 | -2.3700 |
| 147 | -68.19 | -0.1372 | -67.57 | 0.4829 |
| 148 | -273.67 | -13.8920 | -272.95 | -13.1748 |
| 149 | -123.26 | -6.2635 | -122.15 | -5.1588 |
| 150 | -122.99 | -3.6231 | -122.11 | -2.7423 |
| 151 | -228.30 | -3.0927 | -227.74 | -2.5349 |
| 152 | 54.87 | -4.3174 | 55.83 | -3.3525 |
| 153 | 295.62 | -6.0368 | 297.72 | -3.9314 |
| 154 | -317.48 | -4.8252 | -316.95 | -4.2882 |
| 155 | -77.99 | -5.7540 | -77.33 | -5.0925 |
| 156 | -83.00 | -5.2118 | -82.33 | -4.5399 |
| 157 | -242.33 | -1.6499 | -241.99 | -1.3046 |
| 158 | -171.53 | -7.4116 | -170.81 | -6.6840 |
| 159 | 173.61 | -6.7761 | 176.09 | -4.2969 |
| 160 | 125.15 | -2.6677 | 126.93 | -0.8936 |
| 161 | -81.68 | -2.3259 | -80.14 | -0.7879 |
| 162 | -66.05 | -1.8036 | -65.97 | -1.7256 |
| 163 | -51.52 | -9.0407 | -50.13 | -7.6425 |
| 164 | 50.15 | -2.1331 | 51.31 | -0.9783 |
| 165 | -143.02 | -6.3933 | -141.94 | -5.3071 |
| MD | -3.90 | -2.89 | ||
| MAD | 4.15 | 3.38 | ||
| RMSD | 5.19 | 4.32 | ||