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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 115.12 | -13.8640 | 115.23 | -13.7484 |
| 2 | 25.61 | 15.4108 | 25.75 | 15.5499 |
| 3 | -67.57 | -3.0486 | -67.54 | -3.0217 |
| 4 | 62.55 | -1.6673 | 62.63 | -1.5852 |
| 5 | 96.72 | -6.6210 | 96.94 | -6.4021 |
| 6 | 74.62 | -20.2457 | 74.68 | -20.1819 |
| 7 | -87.74 | -3.9512 | -87.62 | -3.8312 |
| 8 | -96.38 | -8.5237 | -96.35 | -8.4883 |
| 9 | 75.39 | -26.4673 | 75.48 | -26.3768 |
| 10 | 64.48 | -8.9508 | 64.53 | -8.9020 |
| 11 | -63.87 | 6.0595 | -63.77 | 6.1539 |
| 12 | 10.44 | 4.1512 | 10.49 | 4.1948 |
| 13 | -6.41 | 1.3215 | -6.28 | 1.4482 |
| 14 | 225.42 | 12.5798 | 225.49 | 12.6504 |
| 15 | 152.26 | -15.5236 | 152.40 | -15.3820 |
| 16 | 71.52 | 0.8656 | 71.56 | 0.9044 |
| 17 | 81.91 | -11.8835 | 82.16 | -11.6334 |
| 18 | -5.34 | -3.2013 | -5.29 | -3.1452 |
| 19 | 86.11 | 6.2977 | 86.17 | 6.3585 |
| 20 | 305.19 | -9.9416 | 305.30 | -9.8303 |
| 21 | 109.47 | -35.9166 | 109.56 | -35.8226 |
| 22 | 85.86 | 3.8409 | 85.96 | 3.9342 |
| 23 | 27.94 | -5.4622 | 27.99 | -5.4140 |
| 24 | 159.79 | -6.8334 | 159.83 | -6.7866 |
| 25 | -24.68 | 10.1137 | -24.56 | 10.2381 |
| 26 | -60.50 | -6.5815 | -60.46 | -6.5363 |
| 27 | -73.80 | -9.5396 | -73.74 | -9.4790 |
| 28 | 219.63 | -8.6641 | 219.73 | -8.5631 |
| 29 | 117.87 | -23.6536 | 117.99 | -23.5275 |
| 30 | -5.65 | -0.4073 | -5.50 | -0.2617 |
| 31 | 188.20 | -11.1546 | 188.35 | -11.0034 |
| 32 | 281.78 | -64.9863 | 281.82 | -64.9464 |
| 33 | 235.72 | -11.1147 | 235.92 | -10.9187 |
| 34 | -12.65 | -2.9332 | -12.53 | -2.8144 |
| 35 | -17.33 | -12.4153 | -17.27 | -12.3542 |
| 36 | -38.89 | -4.4620 | -38.80 | -4.3655 |
| 37 | -226.14 | -26.7818 | -226.01 | -26.6479 |
| 38 | 25.48 | -16.1745 | 25.55 | -16.1059 |
| 39 | 23.71 | -1.8089 | 23.82 | -1.7064 |
| 40 | 123.66 | -21.3144 | 123.74 | -21.2397 |
| 41 | 251.58 | -21.5555 | 251.68 | -21.4574 |
| 42 | 305.77 | -10.3131 | 305.88 | -10.2061 |
| 43 | 13.11 | -18.7346 | 13.23 | -18.6208 |
| 44 | 5.06 | 1.3115 | 5.10 | 1.3499 |
| 45 | 69.13 | 3.5839 | 69.17 | 3.6202 |
| 46 | 22.90 | -13.7262 | 22.91 | -13.7111 |
| 47 | 66.14 | 16.6210 | 66.25 | 16.7344 |
| 48 | 60.40 | -35.9282 | 60.50 | -35.8307 |
| 49 | 86.36 | -7.1407 | 86.41 | -7.0962 |
| 50 | 64.87 | 2.2466 | 64.98 | 2.3624 |
| 51 | 87.02 | -1.2723 | 87.17 | -1.1199 |
| 52 | -23.22 | -10.5293 | -23.13 | -10.4350 |
| 53 | 28.55 | -19.4378 | 28.68 | -19.3046 |
| 54 | -4.14 | -21.0908 | -4.03 | -20.9815 |
| 55 | 421.05 | -12.6165 | 421.23 | -12.4340 |
| 56 | 238.52 | -9.9361 | 238.67 | -9.7861 |
| 57 | 68.56 | 3.2633 | 68.60 | 3.3036 |
| 58 | 15.12 | 1.8991 | 15.15 | 1.9298 |
| 59 | 50.44 | 0.6289 | 50.60 | 0.7854 |
| 60 | 273.96 | -8.1627 | 274.00 | -8.1270 |
| 61 | 87.40 | -9.5397 | 87.53 | -9.4127 |
| 62 | 3.58 | 1.3726 | 3.64 | 1.4354 |
| 63 | 298.39 | -32.7092 | 298.67 | -32.4252 |
| 64 | -70.70 | -25.3464 | -70.64 | -25.2786 |
| 65 | 169.40 | -15.9628 | 169.54 | -15.8216 |
| 66 | 3.34 | -4.5317 | 3.40 | -4.4779 |
| 67 | 125.25 | -8.4697 | 125.30 | -8.4124 |
| 68 | 101.45 | -2.2968 | 101.56 | -2.1878 |
| 69 | 198.82 | -2.4301 | 198.93 | -2.3143 |
| 70 | 48.74 | -13.8584 | 48.82 | -13.7770 |
| 71 | 59.24 | -36.0718 | 59.37 | -35.9469 |
| 72 | 116.80 | -32.1410 | 116.92 | -32.0151 |
| 73 | -46.28 | -8.7778 | -46.25 | -8.7467 |
| 74 | -3.99 | -21.3783 | -3.96 | -21.3543 |
| 75 | 27.89 | -4.6676 | 28.04 | -4.5205 |
| 76 | 66.65 | 1.1545 | 66.69 | 1.1948 |
| 77 | 90.37 | -1.2641 | 90.47 | -1.1695 |
| 78 | 189.65 | -35.5865 | 189.77 | -35.4690 |
| 79 | 132.66 | -6.8773 | 132.83 | -6.7027 |
| 80 | 25.49 | -11.7267 | 25.51 | -11.7050 |
| 81 | 90.39 | 3.5645 | 90.51 | 3.6805 |
| 82 | -128.20 | -7.7602 | -128.15 | -7.7071 |
| 83 | -184.26 | -15.2150 | -184.19 | -15.1372 |
| 84 | -22.00 | -3.6584 | -21.99 | -3.6507 |
| 85 | -145.71 | -27.9894 | -145.54 | -27.8227 |
| 86 | 10.55 | 4.1881 | 10.59 | 4.2315 |
| 87 | -70.00 | -15.5401 | -69.97 | -15.5038 |
| 88 | -408.65 | -13.7618 | -408.62 | -13.7360 |
| 89 | -203.81 | -3.6286 | -203.78 | -3.6046 |
| 90 | -106.39 | 2.6049 | -106.23 | 2.7687 |
| 91 | 10.36 | -27.3000 | 10.47 | -27.1939 |
| 92 | -11.13 | -3.2908 | -11.08 | -3.2333 |
| 93 | 18.14 | 0.7316 | 18.19 | 0.7847 |
| 94 | 23.83 | -20.7866 | 23.96 | -20.6597 |
| 95 | -359.81 | -17.9933 | -359.71 | -17.8936 |
| 96 | -88.24 | -0.4863 | -88.21 | -0.4611 |
| 97 | -145.59 | -14.1241 | -145.55 | -14.0887 |
| 98 | 165.77 | -15.8370 | 165.91 | -15.6995 |
| 99 | 52.02 | -15.8515 | 52.11 | -15.7525 |
| 100 | -103.21 | -4.3623 | -103.17 | -4.3199 |
| 101 | 9.98 | -10.4697 | 10.15 | -10.2997 |
| 102 | -18.87 | -8.3419 | -18.79 | -8.2557 |
| 103 | -188.13 | -16.4365 | -188.05 | -16.3541 |
| 104 | -237.96 | -30.0557 | -237.91 | -30.0041 |
| 105 | -117.40 | -10.1160 | -117.35 | -10.0660 |
| 106 | -107.07 | -6.1520 | -106.95 | -6.0301 |
| 107 | -113.63 | 11.1679 | -113.58 | 11.2138 |
| 108 | -130.96 | -4.9968 | -130.93 | -4.9709 |
| 109 | -4.34 | 4.1327 | -4.31 | 4.1654 |
| 110 | -196.41 | -9.4003 | -196.35 | -9.3399 |
| 111 | -362.83 | -0.4792 | -362.77 | -0.4176 |
| 112 | -389.49 | -29.6514 | -389.46 | -29.6164 |
| 113 | 29.43 | -16.0345 | 29.54 | -15.9287 |
| 114 | -163.08 | -16.1765 | -162.99 | -16.0887 |
| 115 | -69.11 | -1.1674 | -69.00 | -1.0606 |
| 116 | did not converge!! | |||
| 117 | -42.94 | -17.4837 | -42.82 | -17.3640 |
| 118 | 36.04 | -16.5301 | 36.10 | -16.4706 |
| 119 | 230.49 | -10.8808 | 230.63 | -10.7372 |
| 120 | 44.24 | -0.9368 | 44.35 | -0.8249 |
| 121 | -71.48 | -12.0291 | -71.44 | -11.9933 |
| 122 | 146.61 | -46.2542 | 146.68 | -46.1850 |
| 123 | -124.67 | 0.9042 | -124.63 | 0.9428 |
| 124 | -328.72 | -17.3380 | -328.64 | -17.2555 |
| 125 | 47.78 | -14.8389 | 47.94 | -14.6823 |
| 126 | 39.24 | -20.8113 | 39.28 | -20.7656 |
| 127 | -73.47 | -9.3681 | -73.42 | -9.3241 |
| 128 | -71.11 | -8.9283 | -70.97 | -8.7936 |
| 129 | -599.57 | -28.9548 | -599.48 | -28.8665 |
| 130 | -223.55 | -31.4403 | -223.52 | -31.4134 |
| 131 | -106.04 | -10.0450 | -105.98 | -9.9791 |
| 132 | -59.89 | -21.9819 | -59.77 | -21.8616 |
| 133 | 126.52 | 18.8707 | 126.61 | 18.9614 |
| 134 | -92.42 | -10.4800 | -92.38 | -10.4427 |
| 135 | 48.04 | 8.5311 | 48.15 | 8.6425 |
| 136 | 29.13 | -20.0442 | 29.23 | -19.9417 |
| 137 | -11.65 | -5.2984 | -11.62 | -5.2723 |
| 138 | 52.91 | 5.4450 | 53.00 | 5.5346 |
| 139 | -274.91 | -8.2134 | -274.84 | -8.1417 |
| 140 | -3.70 | -29.0921 | -3.58 | -28.9695 |
| 141 | -115.13 | -0.3348 | -115.08 | -0.2858 |
| 142 | -114.64 | -28.3681 | -114.49 | -28.2230 |
| 143 | -201.82 | -9.4077 | -201.80 | -9.3828 |
| 144 | 177.59 | -1.4731 | 177.73 | -1.3272 |
| 145 | -166.93 | 6.9604 | -166.90 | 6.9882 |
| 146 | -69.74 | -14.7354 | -69.72 | -14.7145 |
| 147 | -92.75 | -24.6932 | -92.64 | -24.5860 |
| 148 | -309.27 | -49.4999 | -309.23 | -49.4559 |
| 149 | -114.17 | 2.8303 | -114.09 | 2.9088 |
| 150 | -149.73 | -30.3659 | -149.70 | -30.3341 |
| 151 | -225.86 | -0.6566 | -225.75 | -0.5442 |
| 152 | 42.24 | -16.9470 | 42.34 | -16.8445 |
| 153 | 274.83 | -26.8225 | 274.96 | -26.6888 |
| 154 | -345.70 | -33.0439 | -345.62 | -32.9645 |
| 155 | -92.02 | -19.7857 | -92.00 | -19.7658 |
| 156 | -95.69 | -17.9012 | -95.55 | -17.7579 |
| 157 | -245.71 | -5.0268 | -245.69 | -5.0131 |
| 158 | -212.87 | -48.7494 | -212.83 | -48.7066 |
| 159 | 177.08 | -3.3109 | 177.18 | -3.2150 |
| 160 | 139.44 | 11.6188 | 139.58 | 11.7574 |
| 161 | -63.72 | 15.6361 | -63.52 | 15.8319 |
| 162 | -73.87 | -9.6244 | -73.81 | -9.5628 |
| 163 | -64.87 | -22.3855 | -64.82 | -22.3344 |
| 164 | 45.50 | -6.7921 | 45.59 | -6.7011 |
| 165 | -174.16 | -37.5306 | -174.10 | -37.4665 |
| MD | -10.94 | -10.85 | ||
| MAD | 13.25 | 13.20 | ||
| RMSD | 17.42 | 17.36 | ||