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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 117.93 | -11.0536 | 120.01 | -8.9735 |
| 2 | 20.95 | 10.7499 | 23.98 | 13.7808 |
| 3 | -56.16 | 8.3552 | -52.63 | 11.8930 |
| 4 | 59.04 | -5.1777 | 65.15 | 0.9369 |
| 5 | 104.37 | 1.0275 | 107.80 | 4.4626 |
| 6 | 99.27 | 4.4077 | 102.48 | 7.6150 |
| 7 | -79.55 | 4.2433 | -78.32 | 5.4703 |
| 8 | -91.16 | -3.2978 | -90.42 | -2.5639 |
| 9 | 108.77 | 6.9108 | 113.65 | 11.7923 |
| 10 | 60.85 | -12.5798 | 62.94 | -10.4928 |
| 11 | -59.87 | 10.0528 | -57.14 | 12.7835 |
| 12 | 8.64 | 2.3452 | 9.36 | 3.0722 |
| 13 | -1.57 | 6.1575 | 2.01 | 9.7361 |
| 14 | 204.25 | -8.5871 | 206.66 | -6.1824 |
| 15 | 155.09 | -12.6924 | 159.83 | -7.9521 |
| 16 | 69.92 | -0.7354 | 70.49 | -0.1611 |
| 17 | 83.47 | -10.3196 | 87.83 | -5.9635 |
| 18 | -2.90 | -0.7572 | -1.67 | 0.4681 |
| 19 | 85.79 | 5.9819 | 89.51 | 9.6967 |
| 20 | 307.11 | -8.0170 | 309.68 | -5.4531 |
| 21 | 129.77 | -15.6168 | 134.46 | -10.9288 |
| 22 | 82.10 | 0.0739 | 85.97 | 3.9481 |
| 23 | 30.73 | -2.6803 | 31.60 | -1.8053 |
| 24 | 162.85 | -3.7665 | 167.85 | 1.2323 |
| 25 | -30.38 | 4.4209 | -26.77 | 8.0258 |
| 26 | -50.62 | 3.3009 | -48.56 | 5.3651 |
| 27 | -66.81 | -2.5554 | -66.31 | -2.0552 |
| 28 | 229.36 | 1.0688 | 233.20 | 4.9076 |
| 29 | 126.77 | -14.7511 | 133.44 | -8.0816 |
| 30 | 9.08 | 14.3225 | 11.56 | 16.7945 |
| 31 | 193.17 | -6.1870 | 196.38 | -2.9708 |
| 32 | 318.94 | -27.8224 | 323.10 | -23.6625 |
| 33 | 238.26 | -8.5791 | 242.28 | -4.5565 |
| 34 | -7.01 | 2.7099 | -4.37 | 5.3487 |
| 35 | -9.72 | -4.8012 | -7.96 | -3.0374 |
| 36 | -39.18 | -4.7523 | -36.57 | -2.1417 |
| 37 | -203.71 | -4.3489 | -196.93 | 2.4274 |
| 38 | 48.30 | 6.6467 | 52.48 | 10.8254 |
| 39 | 30.41 | 4.8864 | 36.05 | 10.5249 |
| 40 | 145.03 | 0.0503 | 153.40 | 8.4217 |
| 41 | 270.52 | -2.6164 | 275.02 | 1.8899 |
| 42 | 307.93 | -8.1518 | 310.66 | -5.4280 |
| 43 | 17.35 | -14.4991 | 23.80 | -8.0536 |
| 44 | 2.23 | -1.5213 | 3.44 | -0.3145 |
| 45 | 63.63 | -1.9179 | 64.45 | -1.0997 |
| 46 | 36.42 | -0.2009 | 37.90 | 1.2774 |
| 47 | 53.88 | 4.3655 | 55.85 | 6.3340 |
| 48 | 80.67 | -15.6530 | 85.28 | -11.0457 |
| 49 | 85.67 | -7.8363 | 92.16 | -1.3384 |
| 50 | 55.47 | -7.1562 | 59.89 | -2.7310 |
| 51 | 86.25 | -2.0486 | 88.77 | 0.4738 |
| 52 | -19.20 | -6.5041 | -16.19 | -3.4914 |
| 53 | 38.47 | -9.5150 | 40.71 | -7.2731 |
| 54 | 19.32 | 2.3720 | 26.12 | 9.1702 |
| 55 | 407.12 | -26.5391 | 415.63 | -18.0383 |
| 56 | 236.04 | -12.4160 | 238.89 | -9.5682 |
| 57 | 63.74 | -1.5522 | 64.27 | -1.0287 |
| 58 | 18.20 | 4.9756 | 19.44 | 6.2223 |
| 59 | 43.93 | -5.8824 | 47.62 | -2.1913 |
| 60 | 283.18 | 1.0560 | 287.48 | 5.3535 |
| 61 | 88.73 | -8.2117 | 94.26 | -2.6797 |
| 62 | 0.42 | -1.7843 | 2.24 | 0.0311 |
| 63 | 312.85 | -18.2463 | 320.90 | -10.2002 |
| 64 | -44.12 | 1.2341 | -43.15 | 2.2119 |
| 65 | 166.09 | -19.2666 | 173.34 | -12.0178 |
| 66 | 12.95 | 5.0747 | 15.84 | 7.9636 |
| 67 | 133.59 | -0.1219 | 136.05 | 2.3306 |
| 68 | 108.89 | 5.1372 | 110.84 | 7.0869 |
| 69 | 204.51 | 3.2645 | 207.94 | 6.6958 |
| 70 | 59.51 | -3.0866 | 64.35 | 1.7518 |
| 71 | 81.00 | -14.3192 | 84.00 | -11.3148 |
| 72 | 127.20 | -21.7355 | 128.87 | -20.0705 |
| 73 | -36.83 | 0.6739 | -34.92 | 2.5783 |
| 74 | 17.69 | 0.2968 | 19.46 | 2.0640 |
| 75 | 35.51 | 2.9538 | 39.16 | 6.6011 |
| 76 | 65.09 | -0.4033 | 65.66 | 0.1680 |
| 77 | 100.19 | 8.5488 | 104.15 | 12.5099 |
| 78 | 209.22 | -16.0182 | 213.38 | -11.8603 |
| 79 | 132.95 | -6.5833 | 136.21 | -3.3223 |
| 80 | 35.46 | -1.7596 | 37.62 | 0.3981 |
| 81 | 85.96 | -0.8638 | 87.98 | 1.1514 |
| 82 | -118.52 | 1.9164 | -116.23 | 4.2075 |
| 83 | -174.29 | -5.2398 | -171.59 | -2.5468 |
| 84 | -19.41 | -1.0641 | -18.33 | 0.0131 |
| 85 | -136.81 | -19.0881 | -135.38 | -17.6631 |
| 86 | 8.61 | 2.2523 | 9.38 | 3.0198 |
| 87 | -58.65 | -4.1880 | -56.32 | -1.8632 |
| 88 | -399.61 | -4.7195 | -395.57 | -0.6858 |
| 89 | -198.32 | 1.8557 | -195.58 | 4.6016 |
| 90 | -108.33 | 0.6704 | -107.07 | 1.9325 |
| 91 | 27.11 | -10.5542 | 30.38 | -7.2842 |
| 92 | -10.06 | -2.2187 | -6.41 | 1.4359 |
| 93 | 25.50 | 8.0967 | 28.18 | 10.7796 |
| 94 | 33.23 | -11.3886 | 36.51 | -8.1069 |
| 95 | -353.77 | -11.9586 | -347.75 | -5.9349 |
| 96 | -86.44 | 1.3045 | -83.94 | 3.8106 |
| 97 | -134.31 | -2.8502 | -130.34 | 1.1204 |
| 98 | 164.19 | -17.4116 | 168.21 | -13.3938 |
| 99 | 57.87 | -9.9944 | 60.46 | -7.4033 |
| 100 | -96.57 | 2.2786 | -95.80 | 3.0486 |
| 101 | 10.50 | -9.9530 | 13.23 | -7.2220 |
| 102 | -13.55 | -3.0176 | -8.09 | 2.4374 |
| 103 | -167.30 | 4.3947 | -164.53 | 7.1623 |
| 104 | -210.01 | -2.1078 | -208.56 | -0.6573 |
| 105 | -102.43 | 4.8604 | -99.83 | 7.4568 |
| 106 | -99.56 | 1.3556 | -96.48 | 4.4416 |
| 107 | -102.31 | 22.4908 | -99.75 | 25.0433 |
| 108 | -123.33 | 2.6330 | -119.29 | 6.6748 |
| 109 | -1.38 | 7.0994 | 0.05 | 8.5296 |
| 110 | -193.99 | -6.9785 | -191.40 | -4.3905 |
| 111 | -353.49 | 8.8630 | -350.98 | 11.3716 |
| 112 | -375.02 | -15.1770 | -371.22 | -11.3819 |
| 113 | 31.12 | -14.3428 | 36.27 | -9.1918 |
| 114 | -135.30 | 11.5960 | -131.02 | 15.8820 |
| 115 | -63.06 | 4.8801 | -60.60 | 7.3448 |
| 116 | 257.52 | -17.6383 | 261.86 | -13.2908 |
| 117 | -29.86 | -4.4063 | -27.72 | -2.2602 |
| 118 | 37.97 | -14.5994 | 39.73 | -12.8341 |
| 119 | 234.98 | -6.3899 | 237.83 | -3.5346 |
| 120 | 42.70 | -2.4747 | 45.60 | 0.4280 |
| 121 | -63.64 | -4.1905 | -62.54 | -3.0895 |
| 122 | 167.23 | -25.6348 | 170.70 | -22.1670 |
| 123 | -115.37 | 10.1989 | -111.94 | 13.6271 |
| 124 | -311.50 | -0.1125 | -309.19 | 2.1926 |
| 125 | 45.51 | -17.1107 | 51.05 | -11.5758 |
| 126 | 51.84 | -8.2071 | 55.07 | -4.9840 |
| 127 | -66.68 | -2.5756 | -66.20 | -2.0967 |
| 128 | -69.49 | -7.3092 | -62.18 | 0.0037 |
| 129 | -587.54 | -16.9209 | -584.04 | -13.4219 |
| 130 | -200.26 | -8.1534 | -197.57 | -5.4656 |
| 131 | -98.99 | -2.9892 | -96.21 | -0.2145 |
| 132 | -43.90 | -5.9962 | -41.59 | -3.6780 |
| 133 | 113.20 | 5.5513 | 116.96 | 9.3092 |
| 134 | -78.58 | 3.3575 | -77.83 | 4.1113 |
| 135 | 50.09 | 10.5814 | 54.51 | 15.0027 |
| 136 | 38.70 | -10.4793 | 41.70 | -7.4725 |
| 137 | -7.85 | -1.5049 | -7.16 | -0.8111 |
| 138 | 47.28 | -0.1886 | 49.85 | 2.3775 |
| 139 | -266.22 | 0.4750 | -262.64 | 4.0563 |
| 140 | 12.99 | -12.3938 | 15.84 | -9.5526 |
| 141 | -115.94 | -1.1421 | -112.95 | 1.8482 |
| 142 | -107.16 | -20.8976 | -102.45 | -16.1786 |
| 143 | -189.78 | 2.6333 | -187.03 | 5.3836 |
| 144 | 175.04 | -4.0141 | 179.77 | 0.7114 |
| 145 | -175.04 | -1.1456 | -172.58 | 1.3061 |
| 146 | -59.98 | -4.9766 | -58.12 | -3.1102 |
| 147 | -71.76 | -3.7075 | -69.57 | -1.5105 |
| 148 | -274.20 | -14.4215 | -271.96 | -12.1843 |
| 149 | -114.62 | 2.3754 | -111.29 | 5.7032 |
| 150 | -118.53 | 0.8386 | -115.99 | 3.3759 |
| 151 | -224.05 | 1.1629 | -222.08 | 3.1253 |
| 152 | 50.98 | -8.2104 | 54.18 | -5.0077 |
| 153 | 276.88 | -24.7720 | 283.37 | -18.2859 |
| 154 | -318.84 | -6.1823 | -316.96 | -4.3035 |
| 155 | -78.49 | -6.2523 | -76.70 | -4.4685 |
| 156 | -78.36 | -0.5745 | -76.01 | 1.7744 |
| 157 | -242.78 | -2.0942 | -241.67 | -0.9923 |
| 158 | -178.32 | -14.1959 | -175.86 | -11.7340 |
| 159 | 167.76 | -12.6304 | 175.32 | -5.0723 |
| 160 | 125.45 | -2.3714 | 131.02 | 3.1961 |
| 161 | -69.01 | 10.3479 | -64.28 | 15.0745 |
| 162 | -66.71 | -2.4600 | -66.33 | -2.0832 |
| 163 | -56.97 | -14.4916 | -52.82 | -10.3390 |
| 164 | 47.33 | -4.9600 | 51.24 | -1.0421 |
| 165 | -150.93 | -14.3009 | -147.53 | -10.8973 |
| MD | -3.75 | -0.57 | ||
| MAD | 7.05 | 6.35 | ||
| RMSD | 9.32 | 8.19 | ||