All results were obtained with the aug-def2-TZVPP and aug-def2-QZVP basis sets and extrapolated to the CBS limit.
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.
HF | HF-D3 | HF-D3(BJ) | ||||
---|---|---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 3.44 | -1.5730 | 4.27 | -0.7436 | 5.16 | 0.1506 |
2 | 9.80 | -6.0047 | 12.46 | -3.3367 | 15.98 | 0.1765 |
3 | 17.35 | -10.0512 | 21.41 | -5.9901 | 26.68 | -0.7226 |
4 | 23.18 | -12.7220 | 28.06 | -7.8359 | 34.66 | -1.2411 |
5 | 27.48 | -18.5155 | 37.63 | -8.3741 | 46.26 | 0.2616 |
6 | 27.49 | -18.3140 | 36.99 | -8.8103 | 45.62 | -0.1803 |
7 | 28.28 | -17.0167 | 35.80 | -9.4982 | 44.26 | -1.0423 |
8 | 29.21 | -15.0871 | 34.89 | -9.4130 | 42.80 | -1.5003 |
9 | 43.35 | -29.2528 | 57.96 | -14.6427 | 71.45 | -1.1485 |
10 | 43.29 | -29.3090 | 57.91 | -14.6885 | 71.40 | -1.2027 |
11 | 120.71 | -79.3930 | 154.96 | -45.1450 | 190.73 | -9.3691 |
12 | 121.50 | -91.0970 | 169.55 | -43.0475 | 207.29 | -5.3129 |
13 | 122.45 | -92.5512 | 168.07 | -46.9325 | 205.27 | -9.7260 |
14 | 124.52 | -93.3813 | 168.45 | -49.4503 | 206.20 | -11.7006 |
15 | 29.07 | -4.4274 | 30.03 | -3.4724 | 32.36 | -1.1414 |
16 | 50.51 | -6.3893 | 52.45 | -4.4455 | 56.32 | -0.5847 |
17 | 68.40 | -8.1042 | 71.43 | -5.0702 | 76.54 | 0.0363 |
18 | 95.84 | -21.9550 | 106.06 | -11.7410 | 117.11 | -0.6932 |
19 | 96.50 | -18.4014 | 103.81 | -11.0932 | 113.31 | -1.5897 |
20 | 21.62 | -4.9761 | 22.27 | -4.3319 | 24.42 | -2.1815 |
21 | 41.56 | -6.8437 | 43.06 | -5.3372 | 46.73 | -1.6739 |
22 | 57.90 | -9.6988 | 60.95 | -6.6493 | 65.90 | -1.7036 |
23 | 71.45 | -13.3542 | 78.35 | -6.4503 | 84.72 | -0.0769 |
24 | 69.10 | -15.6998 | 76.95 | -7.8543 | 84.39 | -0.4139 |
25 | 80.64 | -20.0602 | 91.87 | -8.8276 | 101.66 | 0.9609 |
26 | 90.66 | -25.0424 | 104.12 | -11.5798 | 116.06 | 0.3566 |
27 | 42.59 | 14.0886 | 45.98 | 17.4836 | 42.21 | 13.7098 |
MD | -24.26 | -12.49 | -1.39 | |||
MAD | 25.31 | 13.79 | 2.55 | |||
RMSD | 37.45 | 19.66 | 4.55 |