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.
| mPWLYP | mPWLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 113.42 | -15.5611 | 114.81 | -14.1749 |
| 2 | 9.30 | -0.9012 | 11.29 | 1.0864 |
| 3 | -60.08 | 4.4419 | -57.87 | 6.6457 |
| 4 | 50.58 | -13.6400 | 54.35 | -9.8621 |
| 5 | 94.04 | -9.3022 | 96.37 | -6.9747 |
| 6 | 93.37 | -1.4898 | 95.43 | 0.5629 |
| 7 | -77.82 | 5.9677 | -76.91 | 6.8807 |
| 8 | -80.69 | 7.1675 | -80.18 | 7.6786 |
| 9 | 101.19 | -0.6690 | 104.25 | 2.3929 |
| 10 | 63.75 | -9.6861 | 65.08 | -8.3511 |
| 11 | -60.69 | 9.2401 | -58.90 | 11.0259 |
| 12 | 6.98 | 0.6880 | 7.47 | 1.1811 |
| 13 | -9.64 | -1.9130 | -7.29 | 0.4397 |
| 14 | 202.80 | -10.0415 | 204.35 | -8.4915 |
| 15 | 150.28 | -17.5042 | 153.32 | -14.4670 |
| 16 | 67.71 | -2.9452 | 68.11 | -2.5400 |
| 17 | 80.29 | -13.4991 | 83.26 | -10.5318 |
| 18 | -3.05 | -0.9071 | -2.21 | -0.0711 |
| 19 | 66.32 | -13.4938 | 68.70 | -11.1102 |
| 20 | 300.05 | -15.0831 | 301.73 | -13.4037 |
| 21 | 121.76 | -23.6266 | 124.71 | -20.6695 |
| 22 | 73.71 | -8.3131 | 76.21 | -5.8175 |
| 23 | 31.01 | -2.3930 | 31.61 | -1.8010 |
| 24 | 143.99 | -22.6319 | 147.07 | -19.5478 |
| 25 | -36.78 | -1.9792 | -34.46 | 0.3392 |
| 26 | -52.76 | 1.1632 | -51.44 | 2.4805 |
| 27 | -60.90 | 3.3575 | -60.53 | 3.7249 |
| 28 | 221.44 | -6.8495 | 223.91 | -4.3821 |
| 29 | 123.03 | -18.4912 | 127.23 | -14.2928 |
| 30 | 6.06 | 11.2966 | 7.71 | 12.9484 |
| 31 | 190.67 | -8.6841 | 192.80 | -6.5491 |
| 32 | 324.16 | -22.6040 | 326.79 | -19.9712 |
| 33 | 231.92 | -14.9164 | 234.59 | -12.2454 |
| 34 | 0.08 | 9.7920 | 1.81 | 11.5304 |
| 35 | -7.93 | -3.0122 | -6.79 | -1.8681 |
| 36 | -37.97 | -3.5433 | -36.30 | -1.8657 |
| 37 | -192.02 | 7.3433 | -187.72 | 11.6390 |
| 38 | 45.07 | 3.4170 | 47.70 | 6.0429 |
| 39 | 19.16 | -6.3604 | 22.73 | -2.7939 |
| 40 | 130.43 | -14.5460 | 135.69 | -9.2903 |
| 41 | 265.02 | -8.1099 | 267.83 | -5.3076 |
| 42 | 301.84 | -14.2382 | 303.60 | -12.4786 |
| 43 | 10.03 | -21.8204 | 14.10 | -17.7498 |
| 44 | 2.51 | -1.2443 | 3.29 | -0.4654 |
| 45 | 58.01 | -7.5333 | 58.55 | -6.9914 |
| 46 | 29.19 | -7.4327 | 30.11 | -6.5143 |
| 47 | 49.36 | -0.1549 | 50.71 | 1.1951 |
| 48 | 89.63 | -6.6928 | 92.56 | -3.7612 |
| 49 | 77.35 | -16.1485 | 81.34 | -12.1656 |
| 50 | 51.72 | -10.9063 | 54.54 | -8.0782 |
| 51 | 93.06 | 4.7682 | 94.80 | 6.5064 |
| 52 | -22.14 | -9.4510 | -20.18 | -7.4893 |
| 53 | 42.17 | -5.8180 | 43.66 | -4.3237 |
| 54 | 5.79 | -11.1552 | 10.11 | -6.8341 |
| 55 | 392.27 | -41.3917 | 397.69 | -35.9737 |
| 56 | 239.87 | -8.5903 | 241.82 | -6.6328 |
| 57 | 58.20 | -7.1017 | 58.53 | -6.7643 |
| 58 | 15.36 | 2.1340 | 16.15 | 2.9277 |
| 59 | 43.60 | -6.2122 | 46.14 | -3.6704 |
| 60 | 264.90 | -17.2189 | 267.57 | -14.5554 |
| 61 | 82.47 | -14.4711 | 86.01 | -10.9256 |
| 62 | 1.74 | -0.4728 | 2.94 | 0.7345 |
| 63 | 305.82 | -25.2798 | 311.06 | -20.0419 |
| 64 | -41.68 | 3.6783 | -40.98 | 4.3767 |
| 65 | 166.95 | -18.4041 | 171.58 | -13.7794 |
| 66 | 8.31 | 0.4316 | 10.13 | 2.2511 |
| 67 | 124.68 | -9.0399 | 126.22 | -7.4938 |
| 68 | 102.99 | -0.7614 | 104.31 | 0.5649 |
| 69 | 191.20 | -10.0446 | 193.51 | -7.7390 |
| 70 | 57.79 | -4.8077 | 60.84 | -1.7503 |
| 71 | 89.26 | -6.0596 | 91.17 | -4.1410 |
| 72 | 136.16 | -12.7766 | 137.32 | -11.6167 |
| 73 | -34.73 | 2.7752 | -33.54 | 3.9659 |
| 74 | 15.33 | -2.0651 | 16.44 | -0.9493 |
| 75 | 36.81 | 4.2559 | 39.23 | 6.6747 |
| 76 | 63.20 | -2.2966 | 63.59 | -1.9032 |
| 77 | 87.34 | -4.2940 | 89.86 | -1.7761 |
| 78 | 210.61 | -14.6306 | 213.33 | -11.9102 |
| 79 | 129.06 | -10.4761 | 131.28 | -8.2550 |
| 80 | 33.89 | -3.3270 | 35.23 | -1.9889 |
| 81 | 79.18 | -7.6494 | 80.55 | -6.2800 |
| 82 | -113.73 | 6.7139 | -112.27 | 8.1718 |
| 83 | -154.30 | 14.7492 | -152.57 | 16.4806 |
| 84 | -19.81 | -1.4658 | -19.14 | -0.7991 |
| 85 | -121.87 | -4.1518 | -120.79 | -3.0734 |
| 86 | 6.97 | 0.6134 | 7.49 | 1.1340 |
| 87 | -56.25 | -1.7921 | -54.80 | -0.3367 |
| 88 | -392.56 | 2.3238 | -390.06 | 4.8308 |
| 89 | -194.21 | 5.9735 | -192.48 | 7.7010 |
| 90 | -108.79 | 0.2077 | -107.80 | 1.1941 |
| 91 | 34.89 | -2.7761 | 36.99 | -0.6720 |
| 92 | -8.95 | -1.1077 | -6.66 | 1.1807 |
| 93 | 13.68 | -3.7191 | 15.39 | -2.0169 |
| 94 | 26.88 | -17.7432 | 29.04 | -15.5818 |
| 95 | -345.00 | -3.1817 | -341.24 | 0.5716 |
| 96 | -94.85 | -7.1022 | -93.28 | -5.5313 |
| 97 | -136.04 | -4.5766 | -133.57 | -2.1073 |
| 98 | 156.08 | -25.5289 | 158.74 | -22.8682 |
| 99 | 55.63 | -12.2382 | 57.31 | -10.5573 |
| 100 | -89.08 | 9.7679 | -88.57 | 10.2846 |
| 101 | 6.09 | -14.3583 | 7.97 | -12.4779 |
| 102 | -13.23 | -2.6955 | -9.83 | 0.7038 |
| 103 | -160.62 | 11.0730 | -158.85 | 12.8444 |
| 104 | -195.67 | 12.2293 | -194.72 | 13.1805 |
| 105 | -100.01 | 7.2803 | -98.36 | 8.9225 |
| 106 | -98.25 | 2.6624 | -96.24 | 4.6806 |
| 107 | -111.58 | 13.2134 | -109.97 | 14.8236 |
| 108 | -136.87 | -10.9097 | -134.38 | -8.4226 |
| 109 | -8.08 | 0.3974 | -7.15 | 1.3245 |
| 110 | -184.49 | 2.5189 | -182.85 | 4.1602 |
| 111 | -344.72 | 17.6304 | -343.11 | 19.2430 |
| 112 | -358.63 | 1.2067 | -356.27 | 3.5720 |
| 113 | 43.96 | -1.5078 | 47.25 | 1.7883 |
| 114 | -130.04 | 16.8594 | -127.28 | 19.6216 |
| 115 | -55.23 | 12.7163 | -53.60 | 14.3475 |
| 116 | 242.05 | -33.1075 | 244.86 | -30.2919 |
| 117 | -23.00 | 2.4533 | -21.58 | 3.8787 |
| 118 | 46.06 | -6.5056 | 47.22 | -5.3488 |
| 119 | 215.91 | -25.4559 | 217.77 | -23.6014 |
| 120 | 44.12 | -1.0529 | 46.07 | 0.8915 |
| 121 | -58.04 | 1.4064 | -57.33 | 2.1176 |
| 122 | 161.25 | -31.6160 | 163.45 | -29.4149 |
| 123 | -120.40 | 5.1706 | -118.28 | 7.2932 |
| 124 | -296.41 | 14.9782 | -294.84 | 16.5497 |
| 125 | 52.14 | -10.4811 | 55.66 | -6.9639 |
| 126 | 48.74 | -11.3115 | 50.76 | -9.2931 |
| 127 | -60.79 | 3.3132 | -60.43 | 3.6671 |
| 128 | -66.38 | -4.2031 | -61.77 | 0.4138 |
| 129 | -538.55 | 32.0676 | -536.27 | 34.3442 |
| 130 | -201.17 | -9.0616 | -199.47 | -7.3623 |
| 131 | -97.44 | -1.4453 | -95.68 | 0.3233 |
| 132 | -43.23 | -5.3184 | -41.70 | -3.7908 |
| 133 | 95.45 | -12.2008 | 97.82 | -9.8287 |
| 134 | -74.36 | 7.5739 | -73.85 | 8.0910 |
| 135 | 32.55 | -6.9650 | 35.43 | -4.0851 |
| 136 | 43.03 | -6.1443 | 45.01 | -4.1684 |
| 137 | -8.45 | -2.0979 | -7.98 | -1.6279 |
| 138 | 45.23 | -2.2365 | 46.88 | -0.5859 |
| 139 | -248.71 | 17.9902 | -246.47 | 20.2242 |
| 140 | 19.09 | -6.3014 | 20.98 | -4.4095 |
| 141 | -119.71 | -4.9098 | -117.82 | -3.0249 |
| 142 | -96.25 | -9.9856 | -93.21 | -6.9397 |
| 143 | -184.95 | 7.4659 | -183.23 | 9.1827 |
| 144 | 160.15 | -18.9092 | 163.22 | -15.8385 |
| 145 | -190.00 | -16.1093 | -188.45 | -14.5552 |
| 146 | -55.76 | -0.7504 | -54.58 | 0.4260 |
| 147 | -62.08 | 5.9766 | -60.58 | 7.4772 |
| 148 | -266.33 | -6.5528 | -264.88 | -5.1100 |
| 149 | -119.49 | -2.4958 | -117.38 | -0.3885 |
| 150 | -111.72 | 7.6506 | -110.12 | 9.2420 |
| 151 | -216.91 | 8.3026 | -215.55 | 9.6555 |
| 152 | 50.74 | -8.4417 | 52.81 | -6.3765 |
| 153 | 266.62 | -35.0273 | 270.72 | -30.9369 |
| 154 | -300.74 | 11.9135 | -299.50 | 13.1521 |
| 155 | -70.32 | 1.9088 | -69.19 | 3.0420 |
| 156 | -77.12 | 0.6681 | -75.51 | 2.2800 |
| 157 | -232.73 | 7.9478 | -232.04 | 8.6383 |
| 158 | -161.40 | 2.7220 | -159.83 | 4.2903 |
| 159 | 159.06 | -21.3324 | 163.86 | -16.5339 |
| 160 | 113.85 | -13.9667 | 117.37 | -10.4496 |
| 161 | -71.46 | 7.8929 | -68.37 | 10.9849 |
| 162 | -60.81 | 3.4334 | -60.51 | 3.7363 |
| 163 | -62.16 | -19.6800 | -59.55 | -17.0627 |
| 164 | 48.09 | -4.1944 | 50.63 | -1.6608 |
| 165 | -131.35 | 5.2845 | -129.20 | 7.4325 |
| MD | -4.30 | -2.25 | ||
| MAD | 8.86 | 8.00 | ||
| RMSD | 11.70 | 10.64 | ||