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.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 124.20 | -4.7846 | 124.79 | -4.1943 |
| 2 | 12.92 | 2.7165 | 13.91 | 3.7125 |
| 3 | -58.82 | 5.7042 | -57.61 | 6.9126 |
| 4 | 63.42 | -0.7926 | 65.54 | 1.3266 |
| 5 | 99.17 | -4.1701 | 100.35 | -2.9870 |
| 6 | 95.08 | 0.2160 | 96.10 | 1.2379 |
| 7 | -82.91 | 0.8848 | -82.62 | 1.1705 |
| 8 | -88.56 | -0.6982 | -88.36 | -0.4949 |
| 9 | 105.85 | 3.9983 | 107.63 | 5.7729 |
| 10 | 68.66 | -4.7730 | 69.35 | -4.0859 |
| 11 | -67.45 | 2.4752 | -66.60 | 3.3260 |
| 12 | 7.64 | 1.3515 | 7.87 | 1.5775 |
| 13 | -8.36 | -0.6285 | -7.22 | 0.5098 |
| 14 | 208.97 | -3.8724 | 209.74 | -3.1011 |
| 15 | 163.10 | -4.6869 | 164.70 | -3.0802 |
| 16 | 71.05 | 0.3999 | 71.24 | 0.5824 |
| 17 | 90.59 | -3.2067 | 91.97 | -1.8266 |
| 18 | -1.22 | 0.9168 | -0.84 | 1.2975 |
| 19 | 80.78 | 0.9687 | 82.02 | 2.2125 |
| 20 | 313.86 | -1.2715 | 314.77 | -0.3578 |
| 21 | 139.69 | -5.6892 | 141.32 | -4.0653 |
| 22 | 80.42 | -1.6084 | 81.63 | -0.3981 |
| 23 | 32.05 | -1.3533 | 32.33 | -1.0763 |
| 24 | 167.49 | 0.8739 | 169.20 | 2.5791 |
| 25 | -36.14 | -1.3381 | -34.95 | -0.1482 |
| 26 | -54.46 | -0.5345 | -53.79 | 0.1368 |
| 27 | -65.63 | -1.3677 | -65.48 | -1.2184 |
| 28 | 229.41 | 1.1128 | 230.65 | 2.3572 |
| 29 | 134.48 | -7.0414 | 136.87 | -4.6511 |
| 30 | -2.45 | 2.7896 | -1.59 | 3.6519 |
| 31 | 198.22 | -1.1369 | 199.25 | -0.1002 |
| 32 | 336.78 | -9.9834 | 338.31 | -8.4563 |
| 33 | 243.81 | -3.0256 | 245.07 | -1.7687 |
| 34 | -7.29 | 2.4236 | -6.41 | 3.3016 |
| 35 | -7.61 | -2.6878 | -6.96 | -2.0428 |
| 36 | -38.05 | -3.6203 | -37.13 | -2.7046 |
| 37 | -204.40 | -5.0365 | -201.96 | -2.5959 |
| 38 | 45.25 | 3.5928 | 46.57 | 4.9108 |
| 39 | 24.14 | -1.3819 | 26.05 | 0.5292 |
| 40 | 142.33 | -2.6516 | 145.12 | 0.1385 |
| 41 | 272.91 | -0.2228 | 274.59 | 1.4608 |
| 42 | 314.33 | -1.7557 | 315.31 | -0.7725 |
| 43 | 22.67 | -9.1743 | 24.85 | -6.9958 |
| 44 | 3.74 | -0.0141 | 4.08 | 0.3321 |
| 45 | 65.27 | -0.2747 | 65.54 | -0.0065 |
| 46 | 37.76 | 1.1383 | 38.29 | 1.6697 |
| 47 | 50.76 | 1.2462 | 51.41 | 1.8916 |
| 48 | 92.05 | -4.2718 | 93.55 | -2.7773 |
| 49 | 90.59 | -2.9144 | 92.77 | -0.7310 |
| 50 | 60.30 | -2.3237 | 61.63 | -0.9967 |
| 51 | 86.79 | -1.5057 | 87.58 | -0.7131 |
| 52 | -12.65 | 0.0422 | -11.66 | 1.0374 |
| 53 | 48.15 | 0.1697 | 48.94 | 0.9526 |
| 54 | 15.39 | -1.5596 | 17.65 | 0.7064 |
| 55 | 418.54 | -15.1262 | 421.33 | -12.3330 |
| 56 | 241.81 | -6.6519 | 242.68 | -5.7727 |
| 57 | 65.23 | -0.0705 | 65.43 | 0.1379 |
| 58 | 13.23 | 0.0068 | 13.64 | 0.4151 |
| 59 | 47.32 | -2.4947 | 48.30 | -1.5117 |
| 60 | 281.98 | -0.1406 | 283.41 | 1.2883 |
| 61 | 92.99 | -3.9505 | 94.78 | -2.1602 |
| 62 | 2.08 | -0.1302 | 2.63 | 0.4256 |
| 63 | 322.42 | -8.6819 | 325.15 | -5.9499 |
| 64 | -46.87 | -1.5117 | -46.55 | -1.1969 |
| 65 | 176.62 | -8.7427 | 179.09 | -6.2655 |
| 66 | 9.60 | 1.7188 | 10.58 | 2.7007 |
| 67 | 133.00 | -0.7171 | 133.76 | 0.0471 |
| 68 | 104.96 | 1.2092 | 105.55 | 1.7989 |
| 69 | 198.80 | -2.4470 | 199.85 | -1.4006 |
| 70 | 62.03 | -0.5619 | 63.72 | 1.1283 |
| 71 | 91.38 | -3.9394 | 92.44 | -2.8746 |
| 72 | 142.02 | -6.9204 | 142.56 | -6.3725 |
| 73 | -36.49 | 1.0123 | -35.86 | 1.6449 |
| 74 | 18.20 | 0.8134 | 18.79 | 1.4006 |
| 75 | 36.47 | 3.9154 | 37.66 | 5.1054 |
| 76 | 65.82 | 0.3274 | 66.02 | 0.5259 |
| 77 | 92.98 | 1.3454 | 94.23 | 2.5972 |
| 78 | 220.63 | -4.6086 | 222.00 | -3.2394 |
| 79 | 136.53 | -3.0082 | 137.45 | -2.0890 |
| 80 | 36.99 | -0.2263 | 37.73 | 0.5127 |
| 81 | 84.49 | -2.3362 | 85.10 | -1.7285 |
| 82 | -119.87 | 0.5720 | -119.11 | 1.3271 |
| 83 | -169.46 | -0.4089 | -168.56 | 0.4860 |
| 84 | -18.79 | -0.4484 | -18.45 | -0.1058 |
| 85 | -124.44 | -6.7185 | -124.04 | -6.3248 |
| 86 | 7.69 | 1.3280 | 7.92 | 1.5656 |
| 87 | -55.94 | -1.4814 | -55.11 | -0.6514 |
| 88 | -392.36 | 2.5281 | -390.99 | 3.8991 |
| 89 | -194.74 | 5.4371 | -193.84 | 6.3426 |
| 90 | -108.16 | 0.8342 | -107.82 | 1.1811 |
| 91 | 33.88 | -3.7837 | 34.97 | -2.6919 |
| 92 | -9.10 | -1.2542 | -7.77 | 0.0733 |
| 93 | 16.81 | -0.5989 | 17.67 | 0.2676 |
| 94 | 37.98 | -6.6387 | 39.06 | -5.5623 |
| 95 | -344.58 | -2.7635 | -342.39 | -0.5707 |
| 96 | -86.04 | 1.7079 | -85.21 | 2.5423 |
| 97 | -134.52 | -3.0625 | -133.24 | -1.7753 |
| 98 | 173.79 | -7.8119 | 174.99 | -6.6184 |
| 99 | 64.97 | -2.8939 | 65.84 | -2.0234 |
| 100 | -97.22 | 1.6358 | -96.98 | 1.8694 |
| 101 | 16.61 | -3.8423 | 17.42 | -3.0319 |
| 102 | -11.05 | -0.5150 | -9.11 | 1.4155 |
| 103 | -170.19 | 1.5028 | -169.27 | 2.4267 |
| 104 | -209.76 | -1.8625 | -209.31 | -1.4104 |
| 105 | -105.86 | 1.4236 | -105.03 | 2.2602 |
| 106 | -100.90 | 0.0163 | -99.86 | 1.0572 |
| 107 | -118.19 | 6.6033 | -117.34 | 7.4513 |
| 108 | -125.85 | 0.1067 | -124.46 | 1.5006 |
| 109 | -7.18 | 1.2987 | -6.76 | 1.7117 |
| 110 | -187.67 | -0.6617 | -186.74 | 0.2681 |
| 111 | -358.08 | 4.2758 | -357.31 | 5.0425 |
| 112 | -361.34 | -1.4945 | -360.02 | -0.1768 |
| 113 | 43.11 | -2.3541 | 44.87 | -0.5919 |
| 114 | -143.74 | 3.1619 | -142.33 | 4.5672 |
| 115 | -64.70 | 3.2453 | -63.93 | 4.0125 |
| 116 | 267.49 | -7.6651 | 268.89 | -6.2633 |
| 117 | -25.02 | 0.4362 | -24.32 | 1.1414 |
| 118 | 47.90 | -4.6720 | 48.44 | -4.1248 |
| 119 | 234.76 | -6.6080 | 235.69 | -5.6781 |
| 120 | 44.32 | -0.8558 | 45.15 | -0.0219 |
| 121 | -61.33 | -1.8805 | -60.97 | -1.5241 |
| 122 | 184.35 | -8.5161 | 185.46 | -7.4088 |
| 123 | -123.36 | 2.2084 | -122.26 | 3.3071 |
| 124 | -308.91 | 2.4723 | -308.30 | 3.0831 |
| 125 | 53.63 | -8.9933 | 55.61 | -7.0110 |
| 126 | 57.42 | -2.6341 | 58.47 | -1.5755 |
| 127 | -65.44 | -1.3426 | -65.33 | -1.2267 |
| 128 | -67.25 | -5.0721 | -64.63 | -2.4543 |
| 129 | -569.23 | 1.3867 | -568.17 | 2.4481 |
| 130 | -191.09 | 1.0199 | -190.16 | 1.9514 |
| 131 | -98.10 | -2.0961 | -97.19 | -1.1911 |
| 132 | -37.15 | 0.7595 | -36.36 | 1.5473 |
| 133 | 105.95 | -1.6935 | 107.21 | -0.4417 |
| 134 | -81.22 | 0.7196 | -81.01 | 0.9255 |
| 135 | 38.54 | -0.9686 | 39.99 | 0.4778 |
| 136 | 49.03 | -0.1488 | 49.99 | 0.8133 |
| 137 | -7.41 | -1.0658 | -7.22 | -0.8727 |
| 138 | 44.00 | -3.4720 | 44.87 | -2.6004 |
| 139 | -267.75 | -1.0519 | -266.56 | 0.1374 |
| 140 | 19.61 | -5.7781 | 20.49 | -4.9007 |
| 141 | -118.63 | -3.8342 | -117.64 | -2.8410 |
| 142 | -92.38 | -6.1094 | -90.85 | -4.5796 |
| 143 | -191.78 | 0.6395 | -190.90 | 1.5118 |
| 144 | 174.45 | -4.6111 | 175.96 | -3.1031 |
| 145 | -162.83 | 11.0648 | -162.00 | 11.8932 |
| 146 | -56.89 | -1.8890 | -56.21 | -1.2029 |
| 147 | -66.07 | 1.9888 | -65.40 | 2.6527 |
| 148 | -262.01 | -2.2346 | -261.27 | -1.4990 |
| 149 | -118.62 | -1.6256 | -117.49 | -0.4902 |
| 150 | -117.93 | 1.4369 | -117.04 | 2.3306 |
| 151 | -221.86 | 3.3448 | -221.26 | 3.9475 |
| 152 | 54.39 | -4.7931 | 55.40 | -3.7873 |
| 153 | 288.68 | -12.9752 | 290.84 | -10.8163 |
| 154 | -311.32 | 1.3352 | -310.75 | 1.9030 |
| 155 | -71.18 | 1.0508 | -70.51 | 1.7202 |
| 156 | -76.90 | 0.8921 | -76.17 | 1.6187 |
| 157 | -238.25 | 2.4324 | -237.90 | 2.7833 |
| 158 | -168.10 | -3.9737 | -167.35 | -3.2275 |
| 159 | 175.13 | -5.2636 | 177.65 | -2.7437 |
| 160 | 125.23 | -2.5858 | 127.06 | -0.7596 |
| 161 | -77.14 | 2.2126 | -75.53 | 3.8275 |
| 162 | -65.61 | -1.3589 | -65.50 | -1.2569 |
| 163 | -44.16 | -1.6752 | -42.74 | -0.2560 |
| 164 | 50.72 | -1.5688 | 51.91 | -0.3756 |
| 165 | -139.95 | -3.3206 | -138.84 | -2.2095 |
| MD | -1.39 | -0.34 | ||
| MAD | 2.78 | 2.48 | ||
| RMSD | 3.82 | 3.36 | ||