All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 135.29 | 6.3118 |
| 2 | -5.19 | -15.3904 |
| 3 | -64.27 | 0.2539 |
| 4 | 61.67 | -2.5433 |
| 5 | 113.32 | 9.9833 |
| 6 | 100.71 | 5.8492 |
| 7 | -83.31 | 0.4804 |
| 8 | -87.11 | 0.7517 |
| 9 | 112.01 | 10.1592 |
| 10 | 79.45 | 6.0195 |
| 11 | -71.02 | -1.0949 |
| 12 | 6.28 | -0.0167 |
| 13 | -15.22 | -7.4911 |
| 14 | 222.93 | 10.0865 |
| 15 | 173.10 | 5.3185 |
| 16 | 72.00 | 1.3422 |
| 17 | 96.38 | 2.5866 |
| 18 | -2.51 | -0.3653 |
| 19 | 76.17 | -3.6384 |
| 20 | 326.05 | 10.9173 |
| 21 | 162.24 | 16.8580 |
| 22 | 80.37 | -1.6553 |
| 23 | 33.15 | -0.2530 |
| 24 | 169.35 | 2.7295 |
| 25 | -45.18 | -10.3819 |
| 26 | -57.94 | -4.0121 |
| 27 | -63.99 | 0.2686 |
| 28 | 241.77 | 13.4739 |
| 29 | 151.29 | 9.7680 |
| 30 | -4.42 | 0.8189 |
| 31 | 207.46 | 8.1016 |
| 32 | 363.74 | 16.9783 |
| 33 | 255.89 | 9.0568 |
| 34 | -7.91 | 1.8093 |
| 35 | -4.92 | 0.0020 |
| 36 | -27.66 | 6.7745 |
| 37 | -214.20 | -14.8352 |
| 38 | 47.76 | 6.1003 |
| 39 | 21.20 | -4.3269 |
| 40 | 142.08 | -2.8973 |
| 41 | 284.16 | 11.0288 |
| 42 | 327.04 | 10.9588 |
| 43 | 39.16 | 7.3116 |
| 44 | 3.63 | -0.1257 |
| 45 | 69.50 | 3.9570 |
| 46 | 42.81 | 6.1873 |
| 47 | 42.13 | -7.3839 |
| 48 | 103.38 | 7.0582 |
| 49 | 94.28 | 0.7733 |
| 50 | 63.88 | 1.2565 |
| 51 | 87.70 | -0.5987 |
| 52 | -7.06 | 5.6358 |
| 53 | 55.74 | 7.7545 |
| 54 | 5.39 | -11.5575 |
| 55 | 447.14 | 13.4721 |
| 56 | 259.69 | 11.2346 |
| 57 | 70.11 | 4.8158 |
| 58 | 14.81 | 1.5928 |
| 59 | 50.52 | 0.7016 |
| 60 | 291.29 | 9.1687 |
| 61 | 97.74 | 0.8042 |
| 62 | 2.87 | 0.6569 |
| 63 | 341.65 | 10.5481 |
| 64 | -43.19 | 2.1661 |
| 65 | 196.14 | 10.7821 |
| 66 | 7.34 | -0.5314 |
| 67 | 137.64 | 3.9250 |
| 68 | 105.15 | 1.4025 |
| 69 | 211.18 | 9.9318 |
| 70 | 68.08 | 5.4879 |
| 71 | 102.39 | 7.0703 |
| 72 | 166.73 | 17.7977 |
| 73 | -35.71 | 1.7899 |
| 74 | 23.25 | 5.8560 |
| 75 | 39.39 | 6.8284 |
| 76 | 66.73 | 1.2348 |
| 77 | 100.85 | 9.2104 |
| 78 | 231.68 | 6.4473 |
| 79 | 147.81 | 8.2720 |
| 80 | 40.46 | 3.2437 |
| 81 | 82.59 | -4.2319 |
| 82 | -122.08 | -1.6402 |
| 83 | -169.54 | -0.4910 |
| 84 | -17.89 | 0.4533 |
| 85 | -119.38 | -1.6661 |
| 86 | 6.34 | -0.0229 |
| 87 | -47.05 | 7.4118 |
| 88 | -384.79 | 10.0991 |
| 89 | -192.82 | 7.3568 |
| 90 | -104.77 | 4.2288 |
| 91 | 38.81 | 1.1468 |
| 92 | -5.96 | 1.8802 |
| 93 | 12.81 | -4.5904 |
| 94 | 46.30 | 1.6820 |
| 95 | -333.04 | 8.7739 |
| 96 | -87.60 | 0.1529 |
| 97 | -134.41 | -2.9537 |
| 98 | 186.05 | 4.4407 |
| 99 | 72.56 | 4.6939 |
| 100 | -103.70 | -4.8503 |
| 101 | 30.97 | 10.5193 |
| 102 | -7.87 | 2.6593 |
| 103 | -175.99 | -4.2947 |
| 104 | -206.37 | 1.5303 |
| 105 | -106.38 | 0.9107 |
| 106 | -97.99 | 2.9228 |
| 107 | -134.43 | -9.6371 |
| 108 | -128.88 | -2.9216 |
| 109 | -9.03 | -0.5531 |
| 110 | -184.96 | 2.0495 |
| 111 | -379.89 | -17.5341 |
| 112 | -361.36 | -1.5219 |
| 113 | 59.07 | 13.6006 |
| 114 | -153.54 | -6.6390 |
| 115 | -63.40 | 4.5450 |
| 116 | 289.13 | 13.9740 |
| 117 | -21.40 | 4.0601 |
| 118 | 57.04 | 4.4700 |
| 119 | 247.59 | 6.2202 |
| 120 | 45.73 | 0.5508 |
| 121 | -58.85 | 0.6026 |
| 122 | 207.46 | 14.5911 |
| 123 | -122.90 | 2.6700 |
| 124 | -336.54 | -25.1553 |
| 125 | 63.01 | 0.3839 |
| 126 | 65.44 | 5.3865 |
| 127 | -63.80 | 0.3001 |
| 128 | -65.11 | -2.9330 |
| 129 | -562.14 | 8.4718 |
| 130 | -182.22 | 9.8836 |
| 131 | -102.72 | -6.7213 |
| 132 | -25.06 | 12.8506 |
| 133 | 108.47 | 0.8184 |
| 134 | -83.67 | -1.7350 |
| 135 | 35.78 | -3.7322 |
| 136 | 56.91 | 7.7307 |
| 137 | -5.49 | 0.8635 |
| 138 | 59.03 | 11.5598 |
| 139 | -277.59 | -10.8914 |
| 140 | 31.52 | 6.1346 |
| 141 | -118.59 | -3.7881 |
| 142 | -80.07 | 6.2005 |
| 143 | -198.32 | -5.9086 |
| 144 | 178.74 | -0.3164 |
| 145 | -150.01 | 23.8752 |
| 146 | -50.54 | 4.4665 |
| 147 | -64.52 | 3.5329 |
| 148 | -248.93 | 10.8450 |
| 149 | -117.61 | -0.6103 |
| 150 | -112.61 | 6.7528 |
| 151 | -222.75 | 2.4606 |
| 152 | 63.71 | 4.5199 |
| 153 | 315.14 | 13.4877 |
| 154 | -298.81 | 13.8497 |
| 155 | -66.49 | 5.7410 |
| 156 | -78.55 | -0.7564 |
| 157 | -234.21 | 6.4702 |
| 158 | -156.83 | 7.2920 |
| 159 | 178.81 | -1.5779 |
| 160 | 124.88 | -2.9437 |
| 161 | -90.27 | -10.9135 |
| 162 | -63.94 | 0.3067 |
| 163 | -34.59 | 7.8924 |
| 164 | 56.61 | 4.3238 |
| 165 | -126.75 | 9.8800 |
| MD | 2.93 | |
| MAD | 5.72 | |
| RMSD | 7.52 | |