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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 120.48 | -8.4978 | 121.23 | -7.7550 |
| 2 | 17.33 | 7.1288 | 18.57 | 8.3710 |
| 3 | -52.27 | 12.2500 | -50.78 | 13.7374 |
| 4 | 62.66 | -1.5541 | 65.27 | 1.0569 |
| 5 | 103.29 | -0.0549 | 104.77 | 1.4307 |
| 6 | 100.76 | 5.8939 | 102.02 | 7.1597 |
| 7 | -81.07 | 2.7251 | -80.69 | 3.1022 |
| 8 | -87.89 | -0.0306 | -87.63 | 0.2284 |
| 9 | 112.99 | 11.1389 | 115.18 | 13.3243 |
| 10 | 64.32 | -9.1146 | 65.17 | -8.2632 |
| 11 | -62.72 | 7.2099 | -61.65 | 8.2735 |
| 12 | 9.04 | 2.7452 | 9.32 | 3.0301 |
| 13 | -4.46 | 3.2693 | -3.04 | 4.6906 |
| 14 | 207.60 | -5.2354 | 208.56 | -4.2800 |
| 15 | 160.25 | -7.5384 | 162.24 | -5.5447 |
| 16 | 72.20 | 1.5467 | 72.43 | 1.7790 |
| 17 | 89.58 | -4.2184 | 91.31 | -2.4819 |
| 18 | -0.21 | 1.9354 | 0.27 | 2.4145 |
| 19 | 84.93 | 5.1155 | 86.47 | 6.6556 |
| 20 | 316.99 | 1.8563 | 318.12 | 2.9958 |
| 21 | 138.66 | -6.7206 | 140.67 | -4.7155 |
| 22 | 81.54 | -0.4867 | 83.04 | 1.0182 |
| 23 | 32.53 | -0.8805 | 32.87 | -0.5321 |
| 24 | 167.61 | 0.9929 | 169.71 | 3.0911 |
| 25 | -33.31 | 1.4885 | -31.83 | 2.9678 |
| 26 | -51.40 | 2.5235 | -50.57 | 3.3557 |
| 27 | -65.88 | -1.6218 | -65.69 | -1.4296 |
| 28 | 232.03 | 3.7336 | 233.57 | 5.2799 |
| 29 | 133.14 | -8.3810 | 136.09 | -5.4326 |
| 30 | 4.31 | 9.5445 | 5.38 | 10.6228 |
| 31 | 200.18 | 0.8300 | 201.48 | 2.1272 |
| 32 | 334.62 | -12.1489 | 336.49 | -10.2702 |
| 33 | 245.15 | -1.6927 | 246.72 | -0.1186 |
| 34 | -1.95 | 7.7620 | -0.86 | 8.8586 |
| 35 | -7.63 | -2.7157 | -6.83 | -1.9155 |
| 36 | -38.10 | -3.6666 | -36.96 | -2.5310 |
| 37 | -203.99 | -4.6291 | -200.98 | -1.6210 |
| 38 | 48.17 | 6.5108 | 49.80 | 8.1401 |
| 39 | 27.87 | 2.3444 | 30.23 | 4.7073 |
| 40 | 147.90 | 2.9235 | 151.34 | 6.3642 |
| 41 | 279.74 | 6.6104 | 281.81 | 8.6781 |
| 42 | 317.35 | 1.2633 | 318.57 | 2.4837 |
| 43 | 19.47 | -12.3827 | 22.16 | -9.6914 |
| 44 | 4.06 | 0.3069 | 4.49 | 0.7395 |
| 45 | 65.27 | -0.2725 | 65.61 | 0.0624 |
| 46 | 39.07 | 2.4442 | 39.72 | 3.0972 |
| 47 | 54.70 | 5.1851 | 55.52 | 6.0023 |
| 48 | 88.88 | -7.4456 | 90.73 | -5.5936 |
| 49 | 90.05 | -3.4532 | 92.73 | -0.7682 |
| 50 | 59.60 | -3.0217 | 61.25 | -1.3724 |
| 51 | 92.30 | 4.0057 | 93.31 | 5.0113 |
| 52 | -14.33 | -1.6312 | -13.09 | -0.3935 |
| 53 | 45.16 | -2.8228 | 46.14 | -1.8444 |
| 54 | 19.01 | 2.0629 | 21.81 | 4.8663 |
| 55 | 416.18 | -17.4819 | 419.64 | -14.0240 |
| 56 | 244.53 | -3.9225 | 245.65 | -2.8076 |
| 57 | 65.13 | -0.1666 | 65.39 | 0.0900 |
| 58 | 16.61 | 3.3840 | 17.11 | 3.8904 |
| 59 | 47.26 | -2.5592 | 48.51 | -1.3075 |
| 60 | 286.31 | 4.1900 | 288.07 | 5.9506 |
| 61 | 91.95 | -4.9897 | 94.17 | -2.7657 |
| 62 | 2.44 | 0.2276 | 3.13 | 0.9257 |
| 63 | 321.60 | -9.4960 | 325.00 | -6.0983 |
| 64 | -44.15 | 1.2120 | -43.75 | 1.6123 |
| 65 | 172.69 | -12.6667 | 175.76 | -9.6022 |
| 66 | 13.58 | 5.7050 | 14.80 | 6.9212 |
| 67 | 136.02 | 2.3053 | 136.97 | 3.2523 |
| 68 | 108.73 | 4.9850 | 109.48 | 5.7288 |
| 69 | 202.96 | 1.7145 | 204.28 | 3.0292 |
| 70 | 64.65 | 2.0607 | 66.74 | 4.1481 |
| 71 | 88.18 | -7.1362 | 89.49 | -5.8210 |
| 72 | 136.13 | -12.8103 | 136.82 | -12.1211 |
| 73 | -34.35 | 3.1521 | -33.57 | 3.9327 |
| 74 | 19.86 | 2.4671 | 20.58 | 3.1915 |
| 75 | 37.93 | 5.3727 | 39.42 | 6.8618 |
| 76 | 66.95 | 1.4498 | 67.20 | 1.7002 |
| 77 | 100.45 | 8.8156 | 102.01 | 10.3688 |
| 78 | 219.14 | -6.0966 | 220.85 | -4.3915 |
| 79 | 137.96 | -1.5725 | 139.13 | -0.4034 |
| 80 | 38.53 | 1.3093 | 39.44 | 2.2190 |
| 81 | 87.54 | 0.7125 | 88.30 | 1.4783 |
| 82 | -118.51 | 1.9323 | -117.57 | 2.8689 |
| 83 | -165.19 | 3.8600 | -164.08 | 4.9682 |
| 84 | -19.24 | -0.8960 | -18.82 | -0.4738 |
| 85 | -130.49 | -12.7755 | -129.98 | -12.2612 |
| 86 | 9.07 | 2.7109 | 9.37 | 3.0108 |
| 87 | -56.51 | -2.0471 | -55.49 | -1.0252 |
| 88 | -394.92 | -0.0363 | -393.24 | 1.6505 |
| 89 | -192.44 | 7.7414 | -191.32 | 8.8583 |
| 90 | -107.81 | 1.1876 | -107.35 | 1.6472 |
| 91 | 29.17 | -8.4903 | 30.53 | -7.1346 |
| 92 | -9.16 | -1.3151 | -7.52 | 0.3177 |
| 93 | 22.15 | 4.7435 | 23.22 | 5.8157 |
| 94 | 33.47 | -11.1551 | 34.81 | -9.8110 |
| 95 | -345.13 | -3.3157 | -342.43 | -0.6175 |
| 96 | -84.69 | 3.0578 | -83.66 | 4.0876 |
| 97 | -136.49 | -5.0274 | -134.90 | -3.4400 |
| 98 | 167.90 | -13.7087 | 169.39 | -12.2126 |
| 99 | 61.30 | -6.5686 | 62.38 | -5.4861 |
| 100 | -95.33 | 3.5205 | -95.04 | 3.8136 |
| 101 | 13.43 | -7.0271 | 14.45 | -5.9987 |
| 102 | -12.23 | -1.6977 | -9.85 | 0.6781 |
| 103 | -167.45 | 4.2428 | -166.31 | 5.3861 |
| 104 | -208.24 | -0.3353 | -207.67 | 0.2297 |
| 105 | -103.34 | 3.9472 | -102.30 | 4.9834 |
| 106 | -98.04 | 2.8786 | -96.74 | 4.1762 |
| 107 | -109.51 | 15.2832 | -108.46 | 16.3329 |
| 108 | -124.68 | 1.2832 | -122.96 | 2.9959 |
| 109 | -4.18 | 4.2947 | -3.67 | 4.8091 |
| 110 | -188.23 | -1.2154 | -187.08 | -0.0673 |
| 111 | -353.56 | 8.7921 | -352.61 | 9.7455 |
| 112 | -366.11 | -6.2672 | -364.49 | -4.6452 |
| 113 | 38.94 | -6.5298 | 41.12 | -4.3511 |
| 114 | -137.74 | 9.1549 | -136.00 | 10.8955 |
| 115 | -65.47 | 2.4758 | -64.51 | 3.4350 |
| 116 | 267.21 | -7.9475 | 268.95 | -6.2028 |
| 117 | -23.82 | 1.6328 | -22.94 | 2.5147 |
| 118 | 42.83 | -9.7412 | 43.51 | -9.0595 |
| 119 | 235.16 | -6.2104 | 236.31 | -5.0540 |
| 120 | 45.70 | 0.5225 | 46.75 | 1.5718 |
| 121 | -62.04 | -2.5894 | -61.60 | -2.1469 |
| 122 | 177.37 | -15.4900 | 178.74 | -14.1203 |
| 123 | -119.88 | 5.6946 | -118.52 | 7.0493 |
| 124 | -305.23 | 6.1530 | -304.46 | 6.9244 |
| 125 | 50.91 | -11.7159 | 53.35 | -9.2683 |
| 126 | 54.42 | -5.6279 | 55.73 | -4.3194 |
| 127 | -65.70 | -1.6000 | -65.55 | -1.4486 |
| 128 | -67.19 | -5.0069 | -63.96 | -1.7779 |
| 129 | -574.45 | -3.8384 | -573.13 | -2.5168 |
| 130 | -193.50 | -1.3960 | -192.35 | -0.2479 |
| 131 | -97.47 | -1.4665 | -96.35 | -0.3462 |
| 132 | -35.14 | 2.7718 | -34.15 | 3.7540 |
| 133 | 110.25 | 2.6026 | 111.80 | 4.1503 |
| 134 | -78.10 | 3.8379 | -77.84 | 4.0994 |
| 135 | 44.95 | 5.4380 | 46.75 | 7.2404 |
| 136 | 46.02 | -3.1545 | 47.22 | -1.9533 |
| 137 | -7.65 | -1.3001 | -7.40 | -1.0560 |
| 138 | 45.74 | -1.7296 | 46.82 | -0.6481 |
| 139 | -264.35 | 2.3422 | -262.88 | 3.8117 |
| 140 | 16.91 | -8.4799 | 18.01 | -7.3785 |
| 141 | -119.46 | -4.6611 | -118.23 | -3.4320 |
| 142 | -99.84 | -13.5751 | -97.94 | -11.6719 |
| 143 | -189.65 | 2.7609 | -188.58 | 3.8375 |
| 144 | 176.32 | -2.7407 | 178.20 | -0.8626 |
| 145 | -159.39 | 14.4977 | -158.37 | 15.5195 |
| 146 | -58.02 | -3.0164 | -57.18 | -2.1719 |
| 147 | -64.01 | 4.0505 | -63.17 | 4.8894 |
| 148 | -265.45 | -5.6801 | -264.54 | -4.7679 |
| 149 | -118.64 | -1.6438 | -117.24 | -0.2399 |
| 150 | -115.53 | 3.8396 | -114.43 | 4.9402 |
| 151 | -220.69 | 4.5148 | -219.93 | 5.2776 |
| 152 | 52.27 | -6.9142 | 53.52 | -5.6616 |
| 153 | 283.09 | -18.5596 | 285.76 | -15.8890 |
| 154 | -310.63 | 2.0319 | -309.92 | 2.7413 |
| 155 | -70.79 | 1.4474 | -69.96 | 2.2704 |
| 156 | -75.16 | 2.6313 | -74.24 | 3.5443 |
| 157 | -238.88 | 1.8049 | -238.44 | 2.2377 |
| 158 | -173.08 | -8.9546 | -172.15 | -8.0278 |
| 159 | 173.17 | -7.2207 | 176.28 | -4.1097 |
| 160 | 127.08 | -0.7354 | 129.34 | 1.5195 |
| 161 | -70.62 | 8.7336 | -68.61 | 10.7470 |
| 162 | -65.87 | -1.6259 | -65.74 | -1.4898 |
| 163 | -51.21 | -8.7254 | -49.46 | -6.9759 |
| 164 | 49.09 | -3.1984 | 50.58 | -1.7119 |
| 165 | -143.20 | -6.5651 | -141.82 | -5.1940 |
| MD | -0.77 | 0.53 | ||
| MAD | 4.78 | 4.69 | ||
| RMSD | 6.14 | 5.94 | ||