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.
| M052X | M052X-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 129.08 | 0.0979 | 129.33 | 0.3460 |
| 2 | 16.11 | 5.9096 | 16.39 | 6.1940 |
| 3 | -72.23 | -7.7065 | -72.13 | -7.6101 |
| 4 | 63.85 | -0.3671 | 64.05 | -0.1663 |
| 5 | 117.32 | 13.9791 | 117.76 | 14.4205 |
| 6 | 108.10 | 13.2326 | 108.27 | 13.4110 |
| 7 | -81.02 | 2.7763 | -80.73 | 3.0667 |
| 8 | -90.36 | -2.5000 | -90.26 | -2.3967 |
| 9 | 127.17 | 25.3142 | 127.35 | 25.4978 |
| 10 | 70.71 | -2.7258 | 70.83 | -2.6042 |
| 11 | -67.32 | 2.6064 | -67.08 | 2.8471 |
| 12 | 5.37 | -0.9231 | 5.46 | -0.8277 |
| 13 | -3.80 | 3.9296 | -3.48 | 4.2428 |
| 14 | 206.02 | -6.8221 | 206.18 | -6.6645 |
| 15 | 171.12 | 3.3320 | 171.44 | 3.6501 |
| 16 | 68.14 | -2.5138 | 68.23 | -2.4213 |
| 17 | 95.34 | 1.5417 | 95.89 | 2.0945 |
| 18 | 1.99 | 4.1328 | 2.13 | 4.2738 |
| 19 | 79.21 | -0.5983 | 79.40 | -0.4094 |
| 20 | 324.81 | 9.6808 | 325.04 | 9.9132 |
| 21 | 155.74 | 10.3551 | 155.96 | 10.5716 |
| 22 | 83.61 | 1.5882 | 83.87 | 1.8495 |
| 23 | 31.39 | -2.0149 | 31.50 | -1.9081 |
| 24 | 162.18 | -4.4439 | 162.31 | -4.3069 |
| 25 | -30.89 | 3.9126 | -30.61 | 4.1868 |
| 26 | -49.12 | 4.8058 | -49.00 | 4.9249 |
| 27 | -64.64 | -0.3837 | -64.53 | -0.2680 |
| 28 | 241.09 | 12.7979 | 241.35 | 13.0558 |
| 29 | 155.20 | 13.6824 | 155.48 | 13.9629 |
| 30 | 10.28 | 15.5213 | 10.57 | 15.8048 |
| 31 | 211.71 | 12.3517 | 212.04 | 12.6831 |
| 32 | 383.60 | 36.8388 | 383.72 | 36.9554 |
| 33 | 257.84 | 11.0015 | 258.26 | 11.4261 |
| 34 | 6.40 | 16.1117 | 6.65 | 16.3665 |
| 35 | -6.78 | -1.8624 | -6.66 | -1.7377 |
| 36 | -35.49 | -1.0608 | -35.30 | -0.8746 |
| 37 | -196.55 | 2.8078 | -196.27 | 3.0920 |
| 38 | 55.26 | 13.6063 | 55.45 | 13.7985 |
| 39 | 25.20 | -0.3256 | 25.47 | -0.0564 |
| 40 | 156.51 | 11.5349 | 156.80 | 11.8193 |
| 41 | 316.63 | 43.4912 | 316.78 | 43.6424 |
| 42 | 325.37 | 9.2828 | 325.57 | 9.4905 |
| 43 | 30.98 | -0.8703 | 31.27 | -0.5790 |
| 44 | 4.18 | 0.4277 | 4.28 | 0.5280 |
| 45 | 62.37 | -3.1718 | 62.45 | -3.0920 |
| 46 | 40.77 | 4.1429 | 40.80 | 4.1788 |
| 47 | 49.87 | 0.3559 | 50.14 | 0.6283 |
| 48 | 114.22 | 17.8972 | 114.48 | 18.1548 |
| 49 | 94.91 | 1.4069 | 95.06 | 1.5605 |
| 50 | 63.17 | 0.5506 | 63.47 | 0.8449 |
| 51 | 99.37 | 11.0710 | 99.73 | 11.4352 |
| 52 | -18.80 | -6.1054 | -18.57 | -5.8787 |
| 53 | 46.27 | -1.7168 | 46.52 | -1.4647 |
| 54 | 27.62 | 10.6720 | 27.94 | 10.9965 |
| 55 | 442.24 | 8.5781 | 442.70 | 9.0408 |
| 56 | 257.84 | 9.3857 | 258.23 | 9.7704 |
| 57 | 62.03 | -3.2620 | 62.08 | -3.2135 |
| 58 | 20.63 | 7.4124 | 20.71 | 7.4877 |
| 59 | 48.22 | -1.5966 | 48.70 | -1.1169 |
| 60 | 299.46 | 17.3383 | 299.59 | 17.4688 |
| 61 | 97.65 | 0.7057 | 98.00 | 1.0563 |
| 62 | 2.63 | 0.4167 | 2.80 | 0.5942 |
| 63 | 354.49 | 23.3939 | 355.12 | 24.0179 |
| 64 | -28.21 | 17.1523 | -28.05 | 17.3121 |
| 65 | 189.36 | 3.9979 | 189.72 | 4.3660 |
| 66 | 26.49 | 18.6132 | 26.64 | 18.7603 |
| 67 | 141.19 | 7.4780 | 141.33 | 7.6175 |
| 68 | 110.12 | 6.3708 | 110.37 | 6.6208 |
| 69 | 218.97 | 17.7268 | 219.32 | 18.0720 |
| 70 | 75.81 | 13.2133 | 76.02 | 13.4236 |
| 71 | 112.95 | 17.6350 | 113.16 | 17.8402 |
| 72 | 159.98 | 11.0398 | 160.22 | 11.2840 |
| 73 | -37.79 | -0.2872 | -37.71 | -0.2080 |
| 74 | 18.79 | 1.4011 | 18.86 | 1.4701 |
| 75 | 42.58 | 10.0203 | 42.93 | 10.3749 |
| 76 | 62.61 | -2.8890 | 62.69 | -2.8055 |
| 77 | 108.28 | 16.6426 | 108.52 | 16.8821 |
| 78 | 245.59 | 20.3539 | 245.90 | 20.6649 |
| 79 | 148.33 | 8.7979 | 148.78 | 9.2444 |
| 80 | 36.36 | -0.8606 | 36.42 | -0.7977 |
| 81 | 86.75 | -0.0732 | 87.01 | 0.1839 |
| 82 | -119.74 | 0.6985 | -119.61 | 0.8350 |
| 83 | -166.22 | 2.8282 | -166.05 | 2.9962 |
| 84 | -18.79 | -0.4441 | -18.75 | -0.4117 |
| 85 | -129.40 | -11.6788 | -129.03 | -11.3146 |
| 86 | 5.46 | -0.8982 | 5.56 | -0.7988 |
| 87 | -56.19 | -1.7289 | -56.11 | -1.6496 |
| 88 | -411.41 | -16.5203 | -411.30 | -16.4170 |
| 89 | -206.57 | -6.3864 | -206.47 | -6.2912 |
| 90 | -109.06 | -0.0563 | -108.69 | 0.3130 |
| 91 | 34.47 | -3.1907 | 34.71 | -2.9566 |
| 92 | -7.37 | 0.4771 | -7.25 | 0.5964 |
| 93 | 28.88 | 11.4788 | 29.02 | 11.6211 |
| 94 | 42.23 | -2.3904 | 42.53 | -2.0915 |
| 95 | -354.50 | -12.6840 | -354.30 | -12.4874 |
| 96 | -89.35 | -1.5978 | -89.25 | -1.5059 |
| 97 | -133.69 | -2.2282 | -133.56 | -2.0956 |
| 98 | 178.03 | -3.5798 | 178.40 | -3.2010 |
| 99 | 69.08 | 1.2162 | 69.29 | 1.4238 |
| 100 | -101.28 | -2.4251 | -101.19 | -2.3366 |
| 101 | 21.08 | 0.6282 | 21.48 | 1.0263 |
| 102 | -5.80 | 4.7259 | -5.62 | 4.9077 |
| 103 | -165.43 | 6.2632 | -165.26 | 6.4334 |
| 104 | -206.79 | 1.1136 | -206.66 | 1.2414 |
| 105 | -102.97 | 4.3187 | -102.83 | 4.4541 |
| 106 | -99.14 | 1.7816 | -98.87 | 2.0497 |
| 107 | -108.89 | 15.9027 | -108.77 | 16.0297 |
| 108 | -128.15 | -2.1868 | -128.06 | -2.1020 |
| 109 | -1.54 | 6.9321 | -1.44 | 7.0325 |
| 110 | -192.02 | -5.0056 | -191.89 | -4.8796 |
| 111 | -366.06 | -3.7080 | -365.89 | -3.5401 |
| 112 | -376.56 | -16.7230 | -376.45 | -16.6140 |
| 113 | 40.12 | -5.3485 | 40.38 | -5.0858 |
| 114 | -126.53 | 20.3728 | -126.29 | 20.6130 |
| 115 | -68.35 | -0.4051 | -68.11 | -0.1629 |
| 116 | did not converge!! | |||
| 117 | -18.88 | 6.5745 | -18.65 | 6.8119 |
| 118 | 49.36 | -3.2044 | 49.51 | -3.0601 |
| 119 | 250.85 | 9.4831 | 251.12 | 9.7484 |
| 120 | 46.33 | 1.1502 | 46.63 | 1.4549 |
| 121 | -60.96 | -1.5091 | -60.88 | -1.4304 |
| 122 | 199.25 | 6.3817 | 199.43 | 6.5625 |
| 123 | -121.06 | 4.5082 | -120.94 | 4.6266 |
| 124 | -311.49 | -0.1079 | -311.24 | 0.1436 |
| 125 | 54.19 | -8.4369 | 54.48 | -8.1389 |
| 126 | 60.97 | 0.9171 | 61.10 | 1.0544 |
| 127 | -64.48 | -0.3813 | -64.38 | -0.2774 |
| 128 | -68.14 | -5.9644 | -67.84 | -5.6598 |
| 129 | -599.41 | -28.7961 | -599.16 | -28.5446 |
| 130 | -187.58 | 4.5315 | -187.49 | 4.6204 |
| 131 | -102.16 | -6.1594 | -102.00 | -6.0028 |
| 132 | -34.71 | 3.1949 | -34.48 | 3.4254 |
| 133 | 110.29 | 2.6373 | 110.49 | 2.8385 |
| 134 | -71.59 | 10.3509 | -71.49 | 10.4488 |
| 135 | 49.47 | 9.9568 | 49.79 | 10.2809 |
| 136 | 47.64 | -1.5335 | 47.90 | -1.2736 |
| 137 | -5.91 | 0.4382 | -5.83 | 0.5146 |
| 138 | 53.39 | 5.9166 | 53.57 | 6.1019 |
| 139 | -266.21 | 0.4860 | -266.04 | 0.6519 |
| 140 | 24.72 | -0.6658 | 25.02 | -0.3673 |
| 141 | -123.32 | -8.5192 | -123.17 | -8.3769 |
| 142 | -98.33 | -12.0643 | -97.98 | -11.7166 |
| 143 | -189.94 | 2.4743 | -189.84 | 2.5734 |
| 144 | 183.48 | 4.4233 | 183.85 | 4.7862 |
| 145 | -187.85 | -13.9560 | -187.75 | -13.8636 |
| 146 | -53.03 | 1.9746 | -52.98 | 2.0305 |
| 147 | -48.19 | 19.8663 | -47.92 | 20.1400 |
| 148 | -267.90 | -8.1297 | -267.78 | -8.0014 |
| 149 | -120.33 | -3.3325 | -120.15 | -3.1578 |
| 150 | -99.35 | 20.0178 | -99.26 | 20.1013 |
| 151 | -228.57 | -3.3609 | -228.30 | -3.0908 |
| 152 | 60.37 | 1.1792 | 60.61 | 1.4245 |
| 153 | 306.02 | 4.3660 | 306.35 | 4.6970 |
| 154 | -313.25 | -0.5946 | -313.08 | -0.4195 |
| 155 | -66.33 | 5.8983 | -66.28 | 5.9483 |
| 156 | -64.13 | 13.6637 | -63.83 | 13.9620 |
| 157 | -247.26 | -6.5753 | -247.21 | -6.5333 |
| 158 | -158.50 | 5.6225 | -158.36 | 5.7634 |
| 159 | 184.31 | 3.9231 | 184.62 | 4.2292 |
| 160 | 126.11 | -1.7092 | 126.40 | -1.4214 |
| 161 | -72.97 | 6.3817 | -72.55 | 6.8008 |
| 162 | -64.68 | -0.4345 | -64.56 | -0.3071 |
| 163 | -47.72 | -5.2367 | -47.57 | -5.0866 |
| 164 | 54.18 | 1.8939 | 54.46 | 2.1709 |
| 165 | -141.64 | -5.0129 | -141.49 | -4.8599 |
| MD | 3.34 | 3.55 | ||
| MAD | 6.75 | 6.83 | ||
| RMSD | 9.79 | 9.89 | ||