back to GMTKN30 main page
back to previous page

The BSR36 subset - Results for TPSS0

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 2.73 -7.0820 6.46 -3.3451
2 3.99 -5.6704 6.85 -2.8145
3 3.62 -7.7482 7.58 -3.7941
4 3.08 -5.9593 6.15 -2.8898
5 4.34 -4.3673 6.48 -2.2344
6 5.40 -5.5107 8.11 -2.8027
7 4.72 -8.3283 9.08 -3.9658
8 5.05 -6.8423 8.51 -3.3832
9 4.53 -9.0009 9.17 -4.3560
10 2.79 -8.6447 7.43 -4.0013
11 2.41 -10.5583 7.94 -5.0321
12 2.95 -9.8243 8.31 -4.4571
13 4.07 -7.1635 7.76 -3.4660
14 2.74 -7.4190 6.70 -3.4614
15 0.65 -14.4048 8.36 -6.6887
16 -0.16 -2.5356 0.19 -2.1902
17 6.01 -4.6555 7.67 -3.0017
18 1.91 -4.4373 3.22 -3.1318
19 7.99 -6.8894 10.75 -4.1319
20 2.80 -7.8522 5.92 -4.7255
21 3.75 -6.3632 6.04 -4.0687
22 1.87 -7.2561 4.84 -4.2869
23 3.74 -6.7417 6.33 -4.1461
24 3.44 -6.3790 5.76 -4.0640
25 6.70 -12.5996 11.94 -7.3597
26 -3.80 -13.4662 2.07 -7.6017
27 3.56 -11.6293 8.26 -6.9297
28 13.96 -12.0936 18.78 -7.2660
29 10.88 -12.5716 16.30 -7.1527
30 12.53 -15.4307 19.48 -8.4766
31 12.24 -13.1731 18.33 -7.0843
32 14.90 -12.6581 18.84 -8.7230
33 20.24 -19.3230 27.60 -11.9629
34 12.94 -19.4762 20.69 -11.7343
35 25.80 -25.6435 36.71 -14.7323
36 25.74 -21.3230 32.38 -14.6825
MD -10.03 -5.67
MAD 10.03 5.67
RMSD 11.27 6.54