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),
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
M06HF | M06HF-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 606.28 | -0.7359 | 606.32 | -0.7042 |
2 | 415.47 | 4.5020 | 415.47 | 4.5048 |
3 | 475.35 | 4.3757 | 475.35 | 4.3774 |
4 | 716.53 | 3.4463 | 716.55 | 3.4710 |
5 | 341.92 | -1.8330 | 341.92 | -1.8325 |
6 | 492.54 | -9.4993 | 492.55 | -9.4854 |
7 | 486.37 | 4.0932 | 486.38 | 4.1037 |
8 | 476.17 | 1.5377 | 476.17 | 1.5436 |
9 | 588.23 | 5.9307 | 588.24 | 5.9429 |
10 | 258.06 | -0.7201 | 258.06 | -0.7198 |
11 | 224.01 | -0.8458 | 224.01 | -0.8457 |
12 | 296.54 | 0.0050 | 296.54 | 0.0071 |
13 | 444.72 | 6.4407 | 444.73 | 6.4463 |
14 | 106.32 | -28.4016 | 106.32 | -28.4009 |
15 | 117.49 | -34.8791 | 117.50 | -34.8731 |
16 | 434.99 | 4.0240 | 435.01 | 4.0354 |
17 | 522.00 | -13.8884 | 522.09 | -13.7993 |
18 | 302.01 | 11.4332 | 302.01 | 11.4333 |
19 | 242.75 | -17.8735 | 242.75 | -17.8728 |
20 | 314.76 | -32.1797 | 314.76 | -32.1775 |
21 | 325.86 | -9.8923 | 325.86 | -9.8917 |
22 | 273.20 | -7.5779 | 273.20 | -7.5771 |
23 | 194.68 | -14.1019 | 194.68 | -14.1010 |
24 | 160.84 | -7.5242 | 160.84 | -7.5229 |
25 | 213.91 | -20.4425 | 213.91 | -20.4397 |
26 | 220.68 | -4.5865 | 220.69 | -4.5821 |
27 | 172.37 | -4.9939 | 172.37 | -4.9933 |
28 | 306.50 | -6.1519 | 306.51 | -6.1393 |
29 | 281.72 | -3.7253 | 281.73 | -3.7240 |
30 | 107.38 | -20.7388 | 107.38 | -20.7380 |
31 | 109.27 | -17.1207 | 109.27 | -17.1191 |
32 | 102.98 | 1.5205 | 102.98 | 1.5211 |
33 | 109.55 | 0.0645 | 109.55 | 0.0645 |
34 | 104.41 | -2.8041 | 104.41 | -2.8041 |
35 | 141.49 | -0.1476 | 141.49 | -0.1476 |
36 | 231.55 | -1.4180 | 231.55 | -1.4180 |
37 | 84.72 | 0.5017 | 84.72 | 0.5017 |
38 | 192.24 | 1.5012 | 192.24 | 1.5014 |
39 | 308.60 | 0.7274 | 308.60 | 0.7277 |
40 | 422.11 | 1.6915 | 422.11 | 1.6919 |
41 | 251.47 | -14.6915 | 251.47 | -14.6912 |
42 | 405.25 | -0.2712 | 405.26 | -0.2624 |
43 | 300.02 | 1.9996 | 300.02 | 1.9997 |
44 | 91.01 | -56.0147 | 91.01 | -56.0147 |
45 | 227.61 | -0.8711 | 227.61 | -0.8711 |
46 | 257.58 | -2.1499 | 257.58 | -2.1499 |
47 | 169.40 | -11.9469 | 169.40 | -11.9469 |
48 | 149.04 | -3.7097 | 149.04 | -3.7097 |
49 | 111.91 | -8.9120 | 111.91 | -8.9120 |
50 | 47.41 | -5.6717 | 47.41 | -5.6717 |
51 | 30.61 | -8.4254 | 30.61 | -8.4254 |
52 | 245.57 | 3.3013 | 245.57 | 3.3021 |
53 | 89.40 | 1.6697 | 89.40 | 1.6697 |
54 | 185.14 | 1.2289 | 185.14 | 1.2291 |
55 | 106.61 | -0.8878 | 106.61 | -0.8878 |
56 | 122.84 | -3.6257 | 122.84 | -3.6257 |
57 | 61.57 | -3.8770 | 61.57 | -3.8770 |
58 | 66.06 | 3.2590 | 66.06 | 3.2590 |
59 | 123.36 | 5.7697 | 123.36 | 5.7697 |
60 | 104.39 | 0.1352 | 104.39 | 0.1352 |
61 | 61.17 | 1.4190 | 61.17 | 1.4191 |
62 | -0.15 | -2.8153 | -0.14 | -2.8146 |
63 | 50.38 | -17.0817 | 50.38 | -17.0817 |
64 | 87.14 | 2.1541 | 87.14 | 2.1541 |
65 | 283.11 | 1.8162 | 283.11 | 1.8169 |
66 | 69.96 | -35.2829 | 69.96 | -35.2829 |
67 | 184.39 | 1.8735 | 184.39 | 1.8735 |
68 | 85.16 | 2.0618 | 85.16 | 2.0618 |
69 | 181.14 | -1.4464 | 181.14 | -1.4464 |
70 | 312.29 | -1.1303 | 312.29 | -1.1299 |
71 | 153.68 | -4.9683 | 153.68 | -4.9680 |
72 | 71.61 | -1.9584 | 71.61 | -1.9584 |
73 | 205.64 | -7.5292 | 205.65 | -7.5221 |
74 | 166.85 | 3.0715 | 166.85 | 3.0715 |
75 | 122.89 | 0.2660 | 122.89 | 0.2660 |
76 | 73.33 | -0.5851 | 73.33 | -0.5851 |
77 | 316.33 | -8.6235 | 316.33 | -8.6184 |
78 | 189.84 | -3.2118 | 189.84 | -3.2118 |
79 | 147.69 | 4.9840 | 147.69 | 4.9841 |
80 | 168.09 | -4.1267 | 168.09 | -4.1267 |
81 | 75.11 | -30.7148 | 75.11 | -30.7148 |
82 | 133.54 | 0.8178 | 133.54 | 0.8178 |
83 | 311.13 | 2.0309 | 311.13 | 2.0337 |
84 | 359.42 | -0.5086 | 359.42 | -0.5081 |
85 | 445.82 | -0.2646 | 445.82 | -0.2560 |
86 | 566.46 | 2.3554 | 566.47 | 2.3688 |
87 | 441.57 | 2.1273 | 441.57 | 2.1316 |
88 | 274.05 | -5.3697 | 274.05 | -5.3692 |
89 | 372.30 | -2.3643 | 372.30 | -2.3634 |
90 | 374.69 | -15.4458 | 374.69 | -15.4454 |
91 | 200.69 | -5.2027 | 200.69 | -5.2025 |
92 | 206.42 | -21.4567 | 206.42 | -21.4564 |
93 | 253.27 | -17.5824 | 253.27 | -17.5819 |
94 | 107.24 | -40.1853 | 107.24 | -40.1850 |
95 | 169.63 | -5.8961 | 169.63 | -5.8959 |
96 | 265.19 | -3.8993 | 265.19 | -3.8981 |
97 | 83.86 | -9.9232 | 83.86 | -9.9227 |
98 | 167.03 | 0.8027 | 167.03 | 0.8030 |
99 | 167.91 | 2.7787 | 167.91 | 2.7795 |
MD | -5.38 | -5.38 | ||
MAD | 7.36 | 7.36 | ||
RMSD | 12.31 | 12.31 |