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 | 610.13 | 3.1080 | 610.60 | 3.5804 |
| 2 | 410.24 | -0.7319 | 410.48 | -0.4879 |
| 3 | 468.94 | -2.0322 | 469.11 | -1.8617 |
| 4 | 712.51 | -0.5673 | 712.94 | -0.1442 |
| 5 | 345.28 | 1.5265 | 345.32 | 1.5742 |
| 6 | 506.79 | 4.7491 | 506.95 | 4.9078 |
| 7 | 483.69 | 1.4079 | 483.88 | 1.6028 |
| 8 | 475.97 | 1.3412 | 476.16 | 1.5324 |
| 9 | 582.56 | 0.2572 | 582.86 | 0.5632 |
| 10 | 258.76 | -0.0197 | 258.79 | 0.0097 |
| 11 | 228.00 | 3.1421 | 228.01 | 3.1528 |
| 12 | 297.89 | 1.3606 | 297.94 | 1.4068 |
| 13 | 439.44 | 1.1637 | 439.64 | 1.3640 |
| 14 | 125.89 | -8.8313 | 125.97 | -8.7529 |
| 15 | 150.47 | -1.9018 | 150.63 | -1.7435 |
| 16 | 420.47 | -10.5009 | 420.66 | -10.3124 |
| 17 | 533.72 | -2.1676 | 534.44 | -1.4510 |
| 18 | 302.43 | 11.8503 | 302.45 | 11.8748 |
| 19 | 258.90 | -1.7193 | 258.97 | -1.6489 |
| 20 | 344.33 | -2.6129 | 344.54 | -2.4032 |
| 21 | 339.51 | 3.7623 | 339.58 | 3.8337 |
| 22 | 284.97 | 4.1910 | 285.09 | 4.3061 |
| 23 | 208.91 | 0.1308 | 209.01 | 0.2342 |
| 24 | 169.84 | 1.4838 | 170.01 | 1.6490 |
| 25 | 235.79 | 1.4446 | 236.19 | 1.8373 |
| 26 | 225.04 | -0.2343 | 225.27 | 0.0032 |
| 27 | 177.79 | 0.4296 | 177.88 | 0.5193 |
| 28 | 308.15 | -4.4974 | 308.87 | -3.7765 |
| 29 | 288.12 | 2.6691 | 288.26 | 2.8133 |
| 30 | 128.16 | 0.0429 | 128.24 | 0.1206 |
| 31 | 121.43 | -4.9617 | 121.59 | -4.7983 |
| 32 | 101.37 | -0.0870 | 101.46 | 0.0030 |
| 33 | 107.66 | -1.8254 | 107.66 | -1.8254 |
| 34 | 106.27 | -0.9397 | 106.27 | -0.9396 |
| 35 | 139.39 | -2.2463 | 139.39 | -2.2462 |
| 36 | 230.39 | -2.5846 | 230.39 | -2.5826 |
| 37 | 83.34 | -0.8795 | 83.34 | -0.8794 |
| 38 | 189.76 | -0.9826 | 189.77 | -0.9677 |
| 39 | 307.06 | -0.8133 | 307.09 | -0.7850 |
| 40 | 419.87 | -0.5457 | 419.91 | -0.5074 |
| 41 | 264.03 | -2.1288 | 264.07 | -2.0888 |
| 42 | 405.69 | 0.1697 | 405.76 | 0.2444 |
| 43 | 297.64 | -0.3751 | 297.65 | -0.3658 |
| 44 | 133.55 | -13.4715 | 133.55 | -13.4714 |
| 45 | 229.96 | 1.4781 | 229.96 | 1.4782 |
| 46 | 259.24 | -0.4898 | 259.24 | -0.4896 |
| 47 | 180.07 | -1.2752 | 180.07 | -1.2751 |
| 48 | 154.57 | 1.8201 | 154.57 | 1.8203 |
| 49 | 120.70 | -0.1172 | 120.70 | -0.1170 |
| 50 | 53.19 | 0.1147 | 53.20 | 0.1157 |
| 51 | 37.07 | -1.9654 | 37.08 | -1.9641 |
| 52 | 243.38 | 1.1055 | 243.44 | 1.1652 |
| 53 | 87.91 | 0.1806 | 87.91 | 0.1811 |
| 54 | 183.55 | -0.3603 | 183.56 | -0.3473 |
| 55 | 106.68 | -0.8248 | 106.68 | -0.8242 |
| 56 | 126.81 | 0.3445 | 126.82 | 0.3451 |
| 57 | 65.92 | 0.4668 | 65.92 | 0.4684 |
| 58 | 62.77 | -0.0343 | 62.77 | -0.0324 |
| 59 | 119.30 | 1.7088 | 119.30 | 1.7104 |
| 60 | 105.69 | 1.4439 | 105.70 | 1.4465 |
| 61 | 59.30 | -0.4500 | 59.31 | -0.4431 |
| 62 | 2.98 | 0.3122 | 3.09 | 0.4222 |
| 63 | 60.17 | -7.2893 | 60.17 | -7.2886 |
| 64 | 83.40 | -1.5937 | 83.40 | -1.5933 |
| 65 | 281.85 | 0.5628 | 281.91 | 0.6223 |
| 66 | 99.33 | -5.9125 | 99.33 | -5.9122 |
| 67 | 181.72 | -0.7987 | 181.72 | -0.7984 |
| 68 | 83.74 | 0.6427 | 83.74 | 0.6427 |
| 69 | 182.75 | 0.1583 | 182.75 | 0.1612 |
| 70 | 314.38 | 0.9634 | 314.42 | 0.9990 |
| 71 | 156.81 | -1.8385 | 156.85 | -1.8043 |
| 72 | 72.73 | -0.8397 | 72.73 | -0.8382 |
| 73 | 211.64 | -1.5278 | 211.73 | -1.4426 |
| 74 | 160.99 | -2.7948 | 160.99 | -2.7932 |
| 75 | 121.43 | -1.1920 | 121.44 | -1.1824 |
| 76 | 73.65 | -0.2683 | 73.65 | -0.2678 |
| 77 | 323.55 | -1.4049 | 323.79 | -1.1603 |
| 78 | 190.77 | -2.2816 | 190.77 | -2.2806 |
| 79 | 141.92 | -0.7935 | 141.92 | -0.7921 |
| 80 | 171.68 | -0.5426 | 171.68 | -0.5416 |
| 81 | 107.08 | 1.2622 | 107.08 | 1.2627 |
| 82 | 133.84 | 1.1166 | 133.84 | 1.1171 |
| 83 | 305.67 | -3.4271 | 305.75 | -3.3506 |
| 84 | 360.05 | 0.1225 | 360.10 | 0.1718 |
| 85 | 446.16 | 0.0849 | 446.28 | 0.2007 |
| 86 | 564.09 | -0.0066 | 564.29 | 0.1901 |
| 87 | 440.42 | 0.9818 | 440.53 | 1.0906 |
| 88 | 280.50 | 1.0782 | 280.55 | 1.1259 |
| 89 | 374.79 | 0.1287 | 374.89 | 0.2282 |
| 90 | 392.39 | 2.2496 | 392.44 | 2.2957 |
| 91 | 205.85 | -0.0400 | 205.87 | -0.0179 |
| 92 | 231.86 | 3.9775 | 231.89 | 4.0088 |
| 93 | 276.64 | 5.7887 | 276.70 | 5.8486 |
| 94 | 144.46 | -2.9660 | 144.49 | -2.9385 |
| 95 | 175.46 | -0.0688 | 175.48 | -0.0470 |
| 96 | 266.65 | -2.4383 | 266.74 | -2.3515 |
| 97 | 92.52 | -1.2554 | 92.57 | -1.2064 |
| 98 | 165.21 | -1.0205 | 165.25 | -0.9829 |
| 99 | 167.05 | 1.9240 | 167.14 | 2.0102 |
| MD | -0.40 | -0.31 | ||
| MAD | 1.90 | 1.89 | ||
| RMSD | 3.06 | 3.04 | ||