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.
MPW1B95 | MPW1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 312.30 | -2.5992 | 312.30 | -2.5992 |
2 | 126.70 | 3.3988 | 126.70 | 3.3988 |
3 | 206.02 | -8.8845 | 206.02 | -8.8845 |
4 | 194.93 | 4.5311 | 194.93 | 4.5311 |
5 | 261.96 | 2.3636 | 261.96 | 2.3636 |
6 | 336.75 | 1.4463 | 336.75 | 1.4463 |
7 | 316.37 | 2.5737 | 316.37 | 2.5737 |
8 | 402.04 | 0.3354 | 402.04 | 0.3354 |
9 | 119.78 | 1.2764 | 119.78 | 1.2764 |
10 | 172.69 | -3.6121 | 172.69 | -3.6121 |
11 | 135.83 | -2.1651 | 135.83 | -2.1651 |
12 | 185.68 | -2.3211 | 185.68 | -2.3211 |
13 | 239.75 | -2.1482 | 239.75 | -2.1482 |
14 | 238.30 | -0.6998 | 238.30 | -0.6998 |
15 | 298.42 | -0.6840 | 298.42 | -0.6840 |
16 | 291.47 | -4.8655 | 291.44 | -4.9029 |
17 | 233.46 | -2.2338 | 233.44 | -2.2486 |
18 | 300.49 | -0.4268 | 300.49 | -0.4268 |
19 | 289.04 | -3.6094 | 289.04 | -3.6120 |
20 | 368.24 | -3.0665 | 368.24 | -3.0667 |
21 | 251.07 | -4.3133 | 251.15 | -4.2367 |
22 | 233.63 | -0.4807 | 233.63 | -0.4807 |
23 | 226.82 | 0.4515 | 226.82 | 0.4504 |
24 | 225.38 | -2.4398 | 225.29 | -2.5274 |
25 | 238.42 | -0.8799 | 238.42 | -0.8800 |
26 | 292.80 | -1.6573 | 292.80 | -1.6576 |
27 | 259.11 | -5.4716 | 259.09 | -5.4921 |
28 | 238.15 | -5.5545 | 238.14 | -5.5724 |
29 | 324.11 | 1.1191 | 324.11 | 1.1192 |
30 | 363.61 | 4.2460 | 363.61 | 4.2460 |
31 | 283.70 | 5.9749 | 283.70 | 5.9751 |
32 | 246.34 | 3.4855 | 246.34 | 3.4855 |
33 | 217.69 | 1.9569 | 217.70 | 1.9582 |
34 | 260.27 | -4.8137 | 260.27 | -4.8099 |
35 | 288.03 | -3.6709 | 288.03 | -3.6695 |
36 | 260.46 | -0.6917 | 260.46 | -0.6914 |
MD | -0.95 | -0.95 | ||
MAD | 2.79 | 2.79 | ||
RMSD | 3.38 | 3.38 |