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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 113.18 | -15.8020 | 114.62 | -14.3586 |
| 2 | 26.01 | 15.8105 | 28.14 | 17.9394 |
| 3 | -64.01 | 0.5138 | -61.59 | 2.9268 |
| 4 | 62.59 | -1.6304 | 66.73 | 2.5104 |
| 5 | 95.10 | -8.2395 | 97.60 | -5.7407 |
| 6 | 93.76 | -1.1034 | 95.97 | 1.1049 |
| 7 | -81.04 | 2.7553 | -80.12 | 3.6729 |
| 8 | -91.40 | -3.5358 | -90.86 | -3.0022 |
| 9 | 95.29 | -6.5683 | 98.67 | -3.1900 |
| 10 | 61.34 | -12.0896 | 62.78 | -10.6470 |
| 11 | -60.93 | 8.9933 | -59.03 | 10.8978 |
| 12 | 7.17 | 0.8821 | 7.70 | 1.4030 |
| 13 | 2.10 | 9.8311 | 4.62 | 12.3479 |
| 14 | 201.36 | -11.4786 | 203.02 | -9.8154 |
| 15 | 153.24 | -14.5415 | 156.54 | -11.2486 |
| 16 | 70.67 | 0.0177 | 71.10 | 0.4467 |
| 17 | 85.38 | -8.4143 | 88.53 | -5.2666 |
| 18 | -4.64 | -2.4974 | -3.75 | -1.6105 |
| 19 | 88.75 | 8.9418 | 91.34 | 11.5326 |
| 20 | 310.49 | -4.6365 | 312.32 | -2.8086 |
| 21 | 129.22 | -16.1630 | 132.45 | -12.9318 |
| 22 | 87.86 | 5.8328 | 90.53 | 8.5061 |
| 23 | 32.30 | -1.1078 | 32.93 | -0.4799 |
| 24 | 161.01 | -5.6128 | 164.38 | -2.2372 |
| 25 | -27.91 | 6.8877 | -25.41 | 9.3849 |
| 26 | -54.96 | -1.0381 | -53.54 | 0.3836 |
| 27 | -70.10 | -5.8382 | -69.72 | -5.4606 |
| 28 | 221.01 | -7.2884 | 223.66 | -4.6314 |
| 29 | 129.68 | -11.8421 | 134.30 | -7.2228 |
| 30 | 6.40 | 11.6348 | 8.18 | 13.4148 |
| 31 | 194.31 | -5.0395 | 196.59 | -2.7606 |
| 32 | 308.01 | -38.7504 | 310.93 | -35.8318 |
| 33 | 238.52 | -8.3186 | 241.35 | -5.4853 |
| 34 | 0.10 | 9.8120 | 1.96 | 11.6792 |
| 35 | -10.84 | -5.9195 | -9.58 | -4.6644 |
| 36 | -31.05 | 3.3829 | -29.22 | 5.2071 |
| 37 | -211.41 | -12.0463 | -206.68 | -7.3198 |
| 38 | 46.11 | 4.4538 | 48.93 | 7.2774 |
| 39 | 32.65 | 7.1310 | 36.54 | 11.0144 |
| 40 | 145.24 | 0.2657 | 150.97 | 5.9912 |
| 41 | 265.04 | -8.0932 | 268.15 | -4.9871 |
| 42 | 311.59 | -4.4972 | 313.51 | -2.5743 |
| 43 | 15.85 | -15.9961 | 20.28 | -11.5658 |
| 44 | 3.83 | 0.0754 | 4.65 | 0.8954 |
| 45 | 64.81 | -0.7336 | 65.39 | -0.1530 |
| 46 | 29.47 | -7.1581 | 30.48 | -6.1440 |
| 47 | 60.39 | 10.8775 | 61.83 | 12.3185 |
| 48 | 73.97 | -22.3564 | 77.13 | -19.1937 |
| 49 | 88.48 | -5.0245 | 92.83 | -0.6723 |
| 50 | 58.06 | -4.5640 | 61.06 | -1.5615 |
| 51 | 90.31 | 2.0140 | 92.15 | 3.8539 |
| 52 | -22.21 | -9.5119 | -20.09 | -7.3962 |
| 53 | 35.21 | -12.7688 | 36.82 | -11.1584 |
| 54 | 13.03 | -3.9211 | 17.72 | 0.7735 |
| 55 | 411.77 | -21.8968 | 417.62 | -16.0395 |
| 56 | 238.49 | -9.9716 | 240.56 | -7.8997 |
| 57 | 64.83 | -0.4691 | 65.20 | -0.0986 |
| 58 | 16.86 | 3.6368 | 17.71 | 4.4936 |
| 59 | 45.43 | -4.3822 | 48.07 | -1.7405 |
| 60 | 281.41 | -0.7071 | 284.32 | 2.1963 |
| 61 | 90.04 | -6.9021 | 93.86 | -3.0798 |
| 62 | 1.88 | -0.3285 | 3.16 | 0.9554 |
| 63 | 306.20 | -24.8977 | 311.87 | -19.2324 |
| 64 | -56.78 | -11.4212 | -56.04 | -10.6810 |
| 65 | 165.32 | -20.0365 | 170.36 | -14.9968 |
| 66 | 5.60 | -2.2804 | 7.58 | -0.2974 |
| 67 | 130.74 | -2.9797 | 132.39 | -1.3249 |
| 68 | 104.77 | 1.0244 | 106.17 | 2.4212 |
| 69 | 198.32 | -2.9243 | 200.78 | -0.4710 |
| 70 | 62.25 | -0.3428 | 65.60 | 3.0072 |
| 71 | 73.80 | -21.5204 | 75.88 | -19.4333 |
| 72 | 121.10 | -27.8342 | 122.33 | -26.6050 |
| 73 | -40.98 | -3.4749 | -39.69 | -2.1821 |
| 74 | 5.52 | -11.8697 | 6.73 | -10.6579 |
| 75 | 33.10 | 0.5472 | 35.70 | 3.1419 |
| 76 | 65.87 | 0.3687 | 66.29 | 0.7908 |
| 77 | 90.53 | -1.1102 | 93.23 | 1.5907 |
| 78 | 202.15 | -23.0909 | 205.08 | -20.1560 |
| 79 | 132.26 | -7.2781 | 134.57 | -4.9620 |
| 80 | 32.79 | -4.4271 | 34.26 | -2.9621 |
| 81 | 92.69 | 5.8605 | 94.13 | 7.3009 |
| 82 | -118.76 | 1.6842 | -117.18 | 3.2621 |
| 83 | -174.31 | -5.2622 | -172.44 | -3.3928 |
| 84 | -19.13 | -0.7916 | -18.41 | -0.0706 |
| 85 | -132.52 | -14.8076 | -131.42 | -13.7056 |
| 86 | 7.21 | 0.8545 | 7.76 | 1.4048 |
| 87 | -65.56 | -11.0992 | -63.96 | -9.4977 |
| 88 | -401.53 | -6.6461 | -398.79 | -3.9017 |
| 89 | -199.97 | 0.2118 | -198.09 | 2.0907 |
| 90 | -112.19 | -3.1954 | -111.19 | -2.1906 |
| 91 | 23.92 | -13.7397 | 26.20 | -11.4671 |
| 92 | -10.22 | -2.3789 | -7.69 | 0.1484 |
| 93 | 29.15 | 11.7413 | 30.98 | 13.5780 |
| 94 | 30.12 | -14.5059 | 32.44 | -12.1835 |
| 95 | -349.57 | -7.7502 | -345.42 | -3.6046 |
| 96 | -82.56 | 5.1933 | -80.84 | 6.9047 |
| 97 | -131.71 | -0.2468 | -129.03 | 2.4306 |
| 98 | 159.88 | -21.7236 | 162.70 | -18.9070 |
| 99 | 57.38 | -10.4842 | 59.20 | -8.6710 |
| 100 | -99.74 | -0.8858 | -99.19 | -0.3419 |
| 101 | 1.99 | -18.4613 | 3.96 | -16.4897 |
| 102 | -12.62 | -2.0880 | -8.88 | 1.6468 |
| 103 | -169.97 | 1.7272 | -168.06 | 3.6408 |
| 104 | -213.76 | -5.8621 | -212.75 | -4.8485 |
| 105 | -106.90 | 0.3877 | -105.13 | 2.1586 |
| 106 | -98.54 | 2.3729 | -96.37 | 4.5503 |
| 107 | -103.24 | 21.5545 | -101.49 | 23.3018 |
| 108 | -122.49 | 3.4693 | -119.76 | 6.1999 |
| 109 | -3.77 | 4.7047 | -2.79 | 5.6852 |
| 110 | -191.86 | -4.8481 | -190.06 | -3.0452 |
| 111 | -351.69 | 10.6634 | -349.97 | 12.3831 |
| 112 | -370.65 | -10.8117 | -368.06 | -8.2148 |
| 113 | 31.23 | -14.2325 | 34.82 | -10.6422 |
| 114 | -146.02 | 0.8777 | -143.04 | 3.8630 |
| 115 | -69.54 | -1.6000 | -67.81 | 0.1334 |
| 116 | 254.86 | -20.2897 | 257.89 | -17.2675 |
| 117 | -29.23 | -3.7715 | -27.71 | -2.2508 |
| 118 | 37.63 | -14.9358 | 38.86 | -13.7037 |
| 119 | 232.51 | -8.8626 | 234.49 | -6.8826 |
| 120 | 47.10 | 1.9231 | 49.14 | 3.9666 |
| 121 | -64.27 | -4.8218 | -63.51 | -4.0586 |
| 122 | 163.39 | -29.4791 | 165.76 | -27.1098 |
| 123 | -115.02 | 10.5504 | -112.73 | 12.8449 |
| 124 | -317.29 | -5.9044 | -315.66 | -4.2709 |
| 125 | 49.28 | -13.3472 | 53.13 | -9.4934 |
| 126 | 47.21 | -12.8385 | 49.40 | -10.6496 |
| 127 | -69.92 | -5.8221 | -69.56 | -5.4643 |
| 128 | -66.33 | -4.1491 | -61.25 | 0.9291 |
| 129 | -592.44 | -21.8251 | -590.02 | -19.4007 |
| 130 | -210.72 | -18.6112 | -208.86 | -16.7483 |
| 131 | -95.07 | 0.9255 | -93.17 | 2.8343 |
| 132 | -50.52 | -12.6126 | -48.88 | -10.9705 |
| 133 | 119.08 | 11.4355 | 121.65 | 14.0047 |
| 134 | -85.19 | -3.2489 | -84.65 | -2.7119 |
| 135 | 51.58 | 12.0736 | 54.69 | 15.1818 |
| 136 | 35.85 | -13.3233 | 37.97 | -11.2060 |
| 137 | -8.55 | -2.2052 | -8.06 | -1.7138 |
| 138 | 46.18 | -1.2937 | 47.96 | 0.4927 |
| 139 | -270.75 | -4.0535 | -268.33 | -1.6316 |
| 140 | 1.66 | -23.7239 | 3.67 | -21.7157 |
| 141 | -118.97 | -4.1699 | -116.92 | -2.1229 |
| 142 | -113.18 | -26.9086 | -109.90 | -23.6344 |
| 143 | -190.19 | 2.2226 | -188.34 | 4.0765 |
| 144 | 178.69 | -0.3666 | 181.98 | 2.9244 |
| 145 | -177.66 | -3.7736 | -175.97 | -2.0767 |
| 146 | -62.01 | -7.0039 | -60.71 | -5.6996 |
| 147 | -76.63 | -8.5764 | -75.05 | -6.9919 |
| 148 | -288.72 | -28.9464 | -287.16 | -27.3860 |
| 149 | -115.97 | 1.0297 | -113.67 | 3.3220 |
| 150 | -129.35 | -9.9853 | -127.60 | -8.2360 |
| 151 | -223.50 | 1.7080 | -222.07 | 3.1367 |
| 152 | 44.63 | -14.5546 | 46.84 | -12.3484 |
| 153 | 274.70 | -26.9562 | 279.13 | -22.5209 |
| 154 | -328.98 | -16.3198 | -327.67 | -15.0114 |
| 155 | -83.43 | -11.1934 | -82.17 | -9.9326 |
| 156 | -91.91 | -14.1248 | -90.22 | -12.4263 |
| 157 | -243.57 | -2.8903 | -242.83 | -2.1455 |
| 158 | -193.69 | -29.5660 | -192.01 | -27.8919 |
| 159 | 173.79 | -6.5978 | 179.01 | -1.3801 |
| 160 | 131.58 | 3.7569 | 135.37 | 7.5518 |
| 161 | -72.06 | 7.2953 | -68.72 | 10.6369 |
| 162 | -70.02 | -5.7769 | -69.72 | -5.4722 |
| 163 | -54.95 | -12.4659 | -52.09 | -9.6051 |
| 164 | 43.11 | -9.1744 | 45.82 | -6.4709 |
| 165 | -156.53 | -19.9011 | -154.21 | -17.5803 |
| MD | -5.64 | -3.43 | ||
| MAD | 8.55 | 7.75 | ||
| RMSD | 11.44 | 10.36 | ||