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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| mPWLYP | mPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 113.42 | -15.5611 | 114.91 | -14.0681 |
| 2 | 9.30 | -0.9012 | 12.97 | 2.7668 |
| 3 | -60.08 | 4.4419 | -49.53 | 14.9889 |
| 4 | 50.58 | -13.6400 | 55.56 | -8.6570 |
| 5 | 94.04 | -9.3022 | 96.49 | -6.8522 |
| 6 | 93.37 | -1.4898 | 96.60 | 1.7412 |
| 7 | -77.82 | 5.9677 | -77.74 | 6.0507 |
| 8 | -80.69 | 7.1675 | -75.40 | 12.4625 |
| 9 | 101.19 | -0.6690 | 104.09 | 2.2300 |
| 10 | 63.75 | -9.6861 | 68.05 | -5.3821 |
| 11 | -60.69 | 9.2401 | -57.73 | 12.1951 |
| 12 | 6.98 | 0.6880 | 8.39 | 2.1020 |
| 13 | -9.64 | -1.9130 | -7.68 | 0.0520 |
| 14 | 202.80 | -10.0415 | 215.75 | 2.9125 |
| 15 | 150.28 | -17.5042 | 153.42 | -14.3652 |
| 16 | 67.71 | -2.9452 | 75.16 | 4.5028 |
| 17 | 80.29 | -13.4991 | 82.80 | -10.9971 |
| 18 | -3.05 | -0.9071 | -1.96 | 0.1829 |
| 19 | 66.32 | -13.4938 | 71.52 | -8.2848 |
| 20 | 300.05 | -15.0831 | 313.10 | -2.0251 |
| 21 | 121.76 | -23.6266 | 124.19 | -21.1916 |
| 22 | 73.71 | -8.3131 | 77.67 | -4.3551 |
| 23 | 31.01 | -2.3930 | 40.53 | 7.1250 |
| 24 | 143.99 | -22.6319 | 147.78 | -18.8409 |
| 25 | -36.78 | -1.9792 | -33.89 | 0.9068 |
| 26 | -52.76 | 1.1632 | -51.60 | 2.3212 |
| 27 | -60.90 | 3.3575 | -60.98 | 3.2765 |
| 28 | 221.44 | -6.8495 | 224.65 | -3.6455 |
| 29 | 123.03 | -18.4912 | 127.65 | -13.8672 |
| 30 | 6.06 | 11.2966 | 7.90 | 13.1396 |
| 31 | 190.67 | -8.6841 | 192.42 | -6.9361 |
| 32 | 324.16 | -22.6040 | 340.55 | -6.2110 |
| 33 | 231.92 | -14.9164 | 233.69 | -13.1474 |
| 34 | 0.08 | 9.7920 | 10.08 | 19.7910 |
| 35 | -7.93 | -3.0122 | -2.89 | 2.0278 |
| 36 | -37.97 | -3.5433 | -25.51 | 8.9197 |
| 37 | -192.02 | 7.3433 | -189.45 | 9.9123 |
| 38 | 45.07 | 3.4170 | 46.91 | 5.2530 |
| 39 | 19.16 | -6.3604 | 22.79 | -2.7364 |
| 40 | 130.43 | -14.5460 | 140.88 | -4.0970 |
| 41 | 265.02 | -8.1099 | 270.82 | -2.3159 |
| 42 | 301.84 | -14.2382 | 312.40 | -3.6822 |
| 43 | 10.03 | -21.8204 | 15.06 | -16.7844 |
| 44 | 2.51 | -1.2443 | 3.45 | -0.3003 |
| 45 | 58.01 | -7.5333 | 63.42 | -2.1273 |
| 46 | 29.19 | -7.4327 | 34.45 | -2.1747 |
| 47 | 49.36 | -0.1549 | 64.59 | 15.0751 |
| 48 | 89.63 | -6.6928 | 91.99 | -4.3338 |
| 49 | 77.35 | -16.1485 | 82.43 | -11.0735 |
| 50 | 51.72 | -10.9063 | 54.71 | -7.9093 |
| 51 | 93.06 | 4.7682 | 104.53 | 16.2302 |
| 52 | -22.14 | -9.4510 | -21.21 | -8.5120 |
| 53 | 42.17 | -5.8180 | 42.42 | -5.5590 |
| 54 | 5.79 | -11.1552 | 9.87 | -7.0732 |
| 55 | 392.27 | -41.3917 | 399.69 | -33.9777 |
| 56 | 239.87 | -8.5903 | 253.11 | 4.6557 |
| 57 | 58.20 | -7.1017 | 63.44 | -1.8617 |
| 58 | 15.36 | 2.1340 | 19.98 | 6.7610 |
| 59 | 43.60 | -6.2122 | 45.84 | -3.9712 |
| 60 | 264.90 | -17.2189 | 268.66 | -13.4669 |
| 61 | 82.47 | -14.4711 | 86.07 | -10.8701 |
| 62 | 1.74 | -0.4728 | 3.05 | 0.8372 |
| 63 | 305.82 | -25.2798 | 312.14 | -18.9588 |
| 64 | -41.68 | 3.6783 | -40.12 | 5.2403 |
| 65 | 166.95 | -18.4041 | 172.59 | -12.7711 |
| 66 | 8.31 | 0.4316 | 13.55 | 5.6756 |
| 67 | 124.68 | -9.0399 | 126.93 | -6.7839 |
| 68 | 102.99 | -0.7614 | 104.16 | 0.4086 |
| 69 | 191.20 | -10.0446 | 195.06 | -6.1926 |
| 70 | 57.79 | -4.8077 | 61.18 | -1.4097 |
| 71 | 89.26 | -6.0596 | 90.83 | -4.4886 |
| 72 | 136.16 | -12.7766 | 145.49 | -3.4476 |
| 73 | -34.73 | 2.7752 | -33.94 | 3.5652 |
| 74 | 15.33 | -2.0651 | 19.45 | 2.0569 |
| 75 | 36.81 | 4.2559 | 38.46 | 5.9009 |
| 76 | 63.20 | -2.2966 | 68.73 | 3.2334 |
| 77 | 87.34 | -4.2940 | 90.62 | -1.0160 |
| 78 | 210.61 | -14.6306 | 213.86 | -11.3796 |
| 79 | 129.06 | -10.4761 | 131.99 | -7.5441 |
| 80 | 33.89 | -3.3270 | 37.54 | 0.3220 |
| 81 | 79.18 | -7.6494 | 91.57 | 4.7426 |
| 82 | -113.73 | 6.7139 | -112.02 | 8.4199 |
| 83 | -154.30 | 14.7492 | -149.14 | 19.9082 |
| 84 | -19.81 | -1.4658 | -19.10 | -0.7578 |
| 85 | -121.87 | -4.1518 | -122.39 | -4.6718 |
| 86 | 6.97 | 0.6134 | 8.42 | 2.0614 |
| 87 | -56.25 | -1.7921 | -53.87 | 0.5869 |
| 88 | -392.56 | 2.3238 | -390.86 | 4.0308 |
| 89 | -194.21 | 5.9735 | -192.28 | 7.9015 |
| 90 | -108.79 | 0.2077 | -108.20 | 0.7947 |
| 91 | 34.89 | -2.7761 | 35.88 | -1.7811 |
| 92 | -8.95 | -1.1077 | -7.02 | 0.8273 |
| 93 | 13.68 | -3.7191 | 16.78 | -0.6261 |
| 94 | 26.88 | -17.7432 | 28.78 | -15.8422 |
| 95 | -345.00 | -3.1817 | -341.33 | 0.4863 |
| 96 | -94.85 | -7.1022 | -92.05 | -4.2982 |
| 97 | -136.04 | -4.5766 | -134.04 | -2.5786 |
| 98 | 156.08 | -25.5289 | 159.09 | -22.5149 |
| 99 | 55.63 | -12.2382 | 57.21 | -10.6612 |
| 100 | -89.08 | 9.7679 | -89.28 | 9.5749 |
| 101 | 6.09 | -14.3583 | 8.34 | -12.1123 |
| 102 | -13.23 | -2.6955 | -7.75 | 2.7785 |
| 103 | -160.62 | 11.0730 | -159.03 | 12.6670 |
| 104 | -195.67 | 12.2293 | -189.00 | 18.9003 |
| 105 | -100.01 | 7.2803 | -98.78 | 8.5103 |
| 106 | -98.25 | 2.6624 | -96.45 | 4.4684 |
| 107 | -111.58 | 13.2134 | -108.78 | 16.0164 |
| 108 | -136.87 | -10.9097 | -132.68 | -6.7167 |
| 109 | -8.08 | 0.3974 | -6.72 | 1.7514 |
| 110 | -184.49 | 2.5189 | -182.81 | 4.2019 |
| 111 | -344.72 | 17.6304 | -344.42 | 17.9354 |
| 112 | -358.63 | 1.2067 | -356.90 | 2.9377 |
| 113 | 43.96 | -1.5078 | 53.42 | 7.9492 |
| 114 | -130.04 | 16.8594 | -127.10 | 19.7944 |
| 115 | -55.23 | 12.7163 | -54.02 | 13.9233 |
| 116 | 242.05 | -33.1075 | 246.80 | -28.3515 |
| 117 | -23.00 | 2.4533 | -23.03 | 2.4273 |
| 118 | 46.06 | -6.5056 | 47.37 | -5.1926 |
| 119 | 215.91 | -25.4559 | 218.80 | -22.5639 |
| 120 | 44.12 | -1.0529 | 57.58 | 12.4051 |
| 121 | -58.04 | 1.4064 | -57.24 | 2.2094 |
| 122 | 161.25 | -31.6160 | 162.72 | -30.1480 |
| 123 | -120.40 | 5.1706 | -117.83 | 7.7356 |
| 124 | -296.41 | 14.9782 | -296.43 | 14.9592 |
| 125 | 52.14 | -10.4811 | 62.50 | -0.1271 |
| 126 | 48.74 | -11.3115 | 50.64 | -9.4045 |
| 127 | -60.79 | 3.3132 | -60.92 | 3.1822 |
| 128 | -66.38 | -4.2031 | -61.47 | 0.7109 |
| 129 | -538.55 | 32.0676 | -540.43 | 30.1886 |
| 130 | -201.17 | -9.0616 | -198.97 | -6.8646 |
| 131 | -97.44 | -1.4453 | -95.25 | 0.7507 |
| 132 | -43.23 | -5.3184 | -42.99 | -5.0824 |
| 133 | 95.45 | -12.2008 | 101.57 | -6.0748 |
| 134 | -74.36 | 7.5739 | -73.93 | 8.0109 |
| 135 | 32.55 | -6.9650 | 36.83 | -2.6800 |
| 136 | 43.03 | -6.1443 | 43.81 | -5.3633 |
| 137 | -8.45 | -2.0979 | -7.78 | -1.4299 |
| 138 | 45.23 | -2.2365 | 52.05 | 4.5755 |
| 139 | -248.71 | 17.9902 | -246.86 | 19.8322 |
| 140 | 19.09 | -6.3014 | 20.36 | -5.0304 |
| 141 | -119.71 | -4.9098 | -116.32 | -1.5188 |
| 142 | -96.25 | -9.9856 | -94.61 | -8.3436 |
| 143 | -184.95 | 7.4659 | -183.04 | 9.3739 |
| 144 | 160.15 | -18.9092 | 164.56 | -14.4942 |
| 145 | -190.00 | -16.1093 | -189.21 | -15.3173 |
| 146 | -55.76 | -0.7504 | -50.32 | 4.6856 |
| 147 | -62.08 | 5.9766 | -60.93 | 7.1266 |
| 148 | -266.33 | -6.5528 | -266.46 | -6.6838 |
| 149 | -119.49 | -2.4958 | -116.61 | 0.3812 |
| 150 | -111.72 | 7.6506 | -109.17 | 10.1926 |
| 151 | -216.91 | 8.3026 | -216.36 | 8.8526 |
| 152 | 50.74 | -8.4417 | 52.97 | -6.2147 |
| 153 | 266.62 | -35.0273 | 270.35 | -31.2983 |
| 154 | -300.74 | 11.9135 | -301.29 | 11.3635 |
| 155 | -70.32 | 1.9088 | -62.44 | 9.7898 |
| 156 | -77.12 | 0.6681 | -76.01 | 1.7751 |
| 157 | -232.73 | 7.9478 | -232.86 | 7.8258 |
| 158 | -161.40 | 2.7220 | -160.72 | 3.3990 |
| 159 | 159.06 | -21.3324 | 164.24 | -16.1514 |
| 160 | 113.85 | -13.9667 | 118.23 | -9.5927 |
| 161 | -71.46 | 7.8929 | -68.03 | 11.3259 |
| 162 | -60.81 | 3.4334 | -60.96 | 3.2834 |
| 163 | -62.16 | -19.6800 | -60.22 | -17.7360 |
| 164 | 48.09 | -4.1944 | 50.50 | -1.7834 |
| 165 | -131.35 | 5.2845 | -128.12 | 8.5075 |
| MD | -4.30 | -0.70 | ||
| MAD | 8.86 | 7.98 | ||
| RMSD | 11.70 | 10.53 | ||
| max | 32.07 | 30.19 | ||
| min | -41.39 | -33.98 | ||