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.
| PTPSS | PTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 124.11 | -4.8728 | 124.82 | -4.1647 |
| 2 | 14.37 | 4.1719 | 15.58 | 5.3800 |
| 3 | -67.72 | -3.2011 | -66.22 | -1.7000 |
| 4 | 64.46 | 0.2488 | 67.09 | 2.8721 |
| 5 | 98.10 | -5.2391 | 99.52 | -3.8169 |
| 6 | 91.17 | -3.6966 | 92.43 | -2.4370 |
| 7 | -82.85 | 0.9429 | -82.52 | 1.2714 |
| 8 | -90.92 | -3.0544 | -90.67 | -2.8089 |
| 9 | 99.79 | -2.0609 | 101.98 | 0.1296 |
| 10 | 70.81 | -2.6187 | 71.66 | -1.7734 |
| 11 | -64.26 | 5.6715 | -63.22 | 6.7107 |
| 12 | 7.44 | 1.1503 | 7.71 | 1.4217 |
| 13 | -6.65 | 1.0792 | -5.26 | 2.4692 |
| 14 | 208.48 | -4.3643 | 209.42 | -3.4196 |
| 15 | 163.51 | -4.2781 | 165.48 | -2.3084 |
| 16 | 70.51 | -0.1420 | 70.73 | 0.0766 |
| 17 | 88.40 | -5.3899 | 90.06 | -3.7289 |
| 18 | -2.82 | -0.6812 | -2.36 | -0.2195 |
| 19 | 80.73 | 0.9194 | 82.27 | 2.4571 |
| 20 | 309.26 | -5.8684 | 310.37 | -4.7556 |
| 21 | 130.83 | -14.5528 | 132.83 | -12.5502 |
| 22 | 82.80 | 0.7748 | 84.29 | 2.2628 |
| 23 | 31.38 | -2.0240 | 31.72 | -1.6901 |
| 24 | 164.17 | -2.4476 | 166.29 | -0.3319 |
| 25 | -33.27 | 1.5288 | -31.82 | 2.9827 |
| 26 | -58.06 | -4.1362 | -57.23 | -3.3095 |
| 27 | -67.01 | -2.7506 | -66.84 | -2.5794 |
| 28 | 227.86 | -0.4301 | 229.39 | 1.0982 |
| 29 | 132.87 | -8.6486 | 135.82 | -5.6981 |
| 30 | 1.12 | 6.3556 | 2.16 | 7.3953 |
| 31 | 193.58 | -5.7749 | 194.84 | -4.5183 |
| 32 | 327.60 | -19.1667 | 329.49 | -17.2715 |
| 33 | 239.76 | -7.0764 | 241.28 | -5.5562 |
| 34 | -9.73 | -0.0148 | -8.66 | 1.0516 |
| 35 | -9.51 | -4.5945 | -8.72 | -3.8049 |
| 36 | -35.64 | -1.2103 | -34.52 | -0.0921 |
| 37 | -207.93 | -8.5687 | -204.92 | -5.5580 |
| 38 | 43.61 | 1.9573 | 45.24 | 3.5850 |
| 39 | 22.29 | -3.2310 | 24.65 | -0.8715 |
| 40 | 136.66 | -8.3149 | 140.13 | -4.8514 |
| 41 | 265.62 | -7.5184 | 267.69 | -5.4444 |
| 42 | 310.37 | -5.7161 | 311.57 | -4.5163 |
| 43 | 19.72 | -12.1296 | 22.41 | -9.4396 |
| 44 | 3.63 | -0.1240 | 4.05 | 0.2988 |
| 45 | 65.53 | -0.0187 | 65.85 | 0.3069 |
| 46 | 34.24 | -2.3878 | 34.89 | -1.7288 |
| 47 | 51.98 | 2.4627 | 52.76 | 3.2415 |
| 48 | 87.24 | -9.0845 | 89.08 | -7.2434 |
| 49 | 90.76 | -2.7409 | 93.48 | -0.0281 |
| 50 | 60.64 | -1.9856 | 62.26 | -0.3580 |
| 51 | 84.92 | -3.3757 | 85.87 | -2.4227 |
| 52 | -18.17 | -5.4729 | -16.95 | -4.2540 |
| 53 | 43.23 | -4.7543 | 44.17 | -3.8109 |
| 54 | 12.23 | -4.7142 | 15.04 | -1.9129 |
| 55 | 418.66 | -15.0034 | 422.10 | -11.5631 |
| 56 | 240.59 | -7.8706 | 241.65 | -6.8083 |
| 57 | 65.46 | 0.1602 | 65.71 | 0.4094 |
| 58 | 12.40 | -0.8182 | 12.91 | -0.3162 |
| 59 | 46.89 | -2.9234 | 48.08 | -1.7317 |
| 60 | 276.84 | -5.2800 | 278.62 | -3.5057 |
| 61 | 93.07 | -3.8659 | 95.28 | -1.6622 |
| 62 | 1.88 | -0.3276 | 2.56 | 0.3514 |
| 63 | 317.40 | -13.6959 | 320.74 | -10.3571 |
| 64 | -52.24 | -6.8849 | -51.87 | -6.5082 |
| 65 | 177.87 | -7.4835 | 180.93 | -4.4272 |
| 66 | 7.93 | 0.0545 | 9.14 | 1.2668 |
| 67 | 129.24 | -4.4802 | 130.18 | -3.5407 |
| 68 | 102.43 | -1.3208 | 103.14 | -0.6113 |
| 69 | 196.87 | -4.3745 | 198.15 | -3.0951 |
| 70 | 58.07 | -4.5243 | 60.16 | -2.4355 |
| 71 | 86.65 | -8.6638 | 87.95 | -7.3679 |
| 72 | 141.09 | -7.8422 | 141.75 | -7.1900 |
| 73 | -38.81 | -1.3052 | -38.03 | -0.5237 |
| 74 | 13.68 | -3.7108 | 14.41 | -2.9841 |
| 75 | 30.23 | -2.3258 | 31.68 | -0.8763 |
| 76 | 65.47 | -0.0290 | 65.71 | 0.2088 |
| 77 | 85.63 | -6.0029 | 87.17 | -4.4639 |
| 78 | 217.71 | -7.5310 | 219.39 | -5.8504 |
| 79 | 133.62 | -5.9165 | 134.73 | -4.8103 |
| 80 | 34.27 | -2.9472 | 35.19 | -2.0305 |
| 81 | 84.30 | -2.5281 | 85.03 | -1.7980 |
| 82 | -124.10 | -3.6620 | -123.17 | -2.7327 |
| 83 | -177.02 | -7.9743 | -175.93 | -6.8773 |
| 84 | -19.90 | -1.5569 | -19.47 | -1.1312 |
| 85 | -125.12 | -7.4016 | -124.67 | -6.9505 |
| 86 | 7.49 | 1.1354 | 7.78 | 1.4214 |
| 87 | -59.19 | -4.7287 | -58.16 | -3.7025 |
| 88 | -403.55 | -8.6642 | -401.85 | -6.9600 |
| 89 | -203.43 | -3.2475 | -202.30 | -2.1233 |
| 90 | -109.11 | -0.1085 | -108.71 | 0.2856 |
| 91 | 33.76 | -3.8983 | 35.10 | -2.5623 |
| 92 | -9.58 | -1.7346 | -7.94 | -0.0935 |
| 93 | 15.50 | -1.9006 | 16.57 | -0.8326 |
| 94 | 38.37 | -6.2553 | 39.68 | -4.9428 |
| 95 | -355.49 | -13.6766 | -352.78 | -10.9668 |
| 96 | -91.25 | -3.5031 | -90.22 | -2.4679 |
| 97 | -136.02 | -4.5551 | -134.42 | -2.9575 |
| 98 | 174.70 | -6.9005 | 176.16 | -5.4434 |
| 99 | 62.92 | -4.9497 | 63.98 | -3.8881 |
| 100 | -100.07 | -1.2213 | -99.79 | -0.9403 |
| 101 | 16.07 | -4.3818 | 17.04 | -3.4112 |
| 102 | -11.33 | -0.8025 | -8.95 | 1.5836 |
| 103 | -176.96 | -5.2622 | -175.83 | -4.1304 |
| 104 | -214.81 | -6.9108 | -214.26 | -6.3590 |
| 105 | -110.92 | -3.6303 | -109.89 | -2.5985 |
| 106 | -107.00 | -6.0872 | -105.74 | -4.8183 |
| 107 | -121.92 | 2.8746 | -120.87 | 3.9215 |
| 108 | -132.92 | -6.9563 | -131.18 | -5.2238 |
| 109 | -8.52 | -0.0494 | -8.02 | 0.4583 |
| 110 | -192.20 | -5.1906 | -191.06 | -4.0458 |
| 111 | -365.78 | -3.4306 | -364.84 | -2.4886 |
| 112 | -371.92 | -12.0759 | -370.28 | -10.4406 |
| 113 | 39.54 | -5.9215 | 41.72 | -3.7490 |
| 114 | -149.45 | -2.5534 | -147.72 | -0.8213 |
| 115 | -66.17 | 1.7721 | -65.24 | 2.7033 |
| 116 | 263.15 | -11.9995 | 264.87 | -10.2847 |
| 117 | -32.24 | -6.7790 | -31.39 | -5.9289 |
| 118 | 49.14 | -3.4228 | 49.81 | -2.7547 |
| 119 | 235.38 | -5.9857 | 236.51 | -4.8620 |
| 120 | 45.85 | 0.6760 | 46.87 | 1.6905 |
| 121 | -63.19 | -3.7459 | -62.76 | -3.3100 |
| 122 | 176.04 | -16.8217 | 177.41 | -15.4571 |
| 123 | -121.43 | 4.1415 | -120.07 | 5.5028 |
| 124 | -319.16 | -7.7798 | -318.42 | -7.0364 |
| 125 | 52.16 | -10.4667 | 54.59 | -8.0337 |
| 126 | 53.46 | -6.5929 | 54.77 | -5.2830 |
| 127 | -66.91 | -2.8073 | -66.77 | -2.6730 |
| 128 | -69.20 | -7.0238 | -65.97 | -3.7917 |
| 129 | -581.91 | -11.2897 | -580.60 | -9.9862 |
| 130 | -202.70 | -10.5933 | -201.54 | -9.4375 |
| 131 | -101.55 | -5.5548 | -100.44 | -4.4420 |
| 132 | -47.04 | -9.1297 | -46.09 | -8.1770 |
| 133 | 107.00 | -0.6515 | 108.54 | 0.8875 |
| 134 | -85.77 | -3.8286 | -85.52 | -3.5803 |
| 135 | 35.57 | -3.9429 | 37.35 | -2.1640 |
| 136 | 44.22 | -4.9552 | 45.40 | -3.7792 |
| 137 | -8.25 | -1.8994 | -8.01 | -1.6643 |
| 138 | 46.24 | -1.2264 | 47.31 | -0.1613 |
| 139 | -271.75 | -5.0569 | -270.29 | -3.5909 |
| 140 | 17.16 | -8.2284 | 18.23 | -7.1630 |
| 141 | -119.04 | -4.2386 | -117.81 | -3.0111 |
| 142 | -96.34 | -10.0710 | -94.46 | -8.1975 |
| 143 | -197.41 | -4.9935 | -196.33 | -3.9110 |
| 144 | 173.52 | -5.5437 | 175.36 | -3.6972 |
| 145 | -179.25 | -5.3622 | -178.23 | -4.3354 |
| 146 | -59.24 | -4.2353 | -58.39 | -3.3846 |
| 147 | -73.71 | -5.6507 | -72.90 | -4.8474 |
| 148 | -276.41 | -16.6402 | -275.51 | -15.7328 |
| 149 | -120.82 | -3.8278 | -119.43 | -2.4309 |
| 150 | -127.26 | -7.8926 | -126.15 | -6.7857 |
| 151 | -227.54 | -2.3351 | -226.82 | -1.6096 |
| 152 | 53.11 | -6.0770 | 54.34 | -4.8469 |
| 153 | 287.89 | -13.7665 | 290.55 | -11.1057 |
| 154 | -325.66 | -13.0059 | -324.97 | -12.3169 |
| 155 | -77.31 | -5.0754 | -76.48 | -4.2454 |
| 156 | -80.90 | -3.1148 | -80.03 | -2.2437 |
| 157 | -243.38 | -2.7000 | -242.95 | -2.2656 |
| 158 | -176.20 | -12.0751 | -175.28 | -11.1539 |
| 159 | 175.92 | -4.4738 | 179.04 | -1.3528 |
| 160 | 125.77 | -2.0512 | 128.01 | 0.1918 |
| 161 | -79.23 | 0.1271 | -77.26 | 2.0939 |
| 162 | -67.02 | -2.7711 | -66.91 | -2.6588 |
| 163 | -50.48 | -7.9954 | -48.72 | -6.2372 |
| 164 | 49.83 | -2.4546 | 51.30 | -0.9868 |
| 165 | -148.57 | -11.9366 | -147.20 | -10.5666 |
| MD | -4.52 | -3.23 | ||
| MAD | 4.98 | 4.05 | ||
| RMSD | 6.26 | 5.23 | ||