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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
oTPSS | oTPSS-D | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -54.10 | 10.9774 | -54.07 | 11.0064 |
2 | -30.67 | -4.0306 | -30.62 | -3.9776 |
3 | -101.94 | 1.9664 | -101.94 | 1.9674 |
4 | -49.34 | 3.3950 | -49.40 | 3.3430 |
5 | -37.16 | -4.5075 | -37.12 | -4.4665 |
6 | -26.31 | 0.4167 | -26.48 | 0.2467 |
7 | -20.97 | -0.8601 | -21.39 | -1.2821 |
8 | -40.13 | -3.8899 | -40.29 | -4.0459 |
9 | -3.84 | -7.8111 | -3.86 | -7.8271 |
10 | -26.74 | -7.2293 | -26.77 | -7.2643 |
11 | -44.46 | -4.4329 | -44.77 | -4.7389 |
12 | -23.03 | 3.0898 | -24.78 | 1.3358 |
13 | -14.42 | 0.6282 | -14.45 | 0.6012 |
14 | -3.15 | -0.1511 | -3.15 | -0.1501 |
15 | -12.94 | 3.1617 | -12.95 | 3.1507 |
16 | 1.47 | 4.6676 | 1.42 | 4.6156 |
17 | -14.41 | -1.5059 | -14.36 | -1.4649 |
18 | -11.21 | -1.7052 | -11.17 | -1.6732 |
19 | -1.68 | 4.5165 | -1.73 | 4.4655 |
20 | -19.40 | -2.9049 | -18.94 | -2.4359 |
21 | -31.25 | 0.3493 | -31.25 | 0.3483 |
22 | 0.55 | -5.0528 | 0.60 | -5.0018 |
23 | -24.25 | -4.1532 | -23.87 | -3.7682 |
24 | -2.01 | 0.3852 | -2.01 | 0.3862 |
25 | -15.49 | -1.6947 | -15.38 | -1.5797 |
26 | -1.14 | -0.5363 | -1.14 | -0.5363 |
27 | -10.06 | 4.3394 | -10.09 | 4.3064 |
28 | -5.06 | 5.7384 | -5.52 | 5.2774 |
29 | -8.20 | -1.1997 | -7.76 | -0.7627 |
30 | -3.20 | 0.0993 | -3.19 | 0.1083 |
MD | -0.26 | -0.33 | ||
MAD | 3.18 | 3.07 | ||
RMSD | 4.07 | 4.00 | ||
max | 10.98 | 11.01 | ||
min | -7.81 | -7.83 |