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.
TPSSh | TPSSh-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 622.19 | 15.1708 | 623.12 | 16.1020 |
2 | 406.73 | -4.2442 | 407.18 | -3.7950 |
3 | 459.57 | -11.4017 | 459.88 | -11.0901 |
4 | 718.22 | 5.1397 | 719.11 | 6.0274 |
5 | 347.46 | 3.7055 | 347.54 | 3.7929 |
6 | 494.02 | -8.0207 | 494.36 | -7.6772 |
7 | 487.46 | 5.1795 | 487.87 | 5.5877 |
8 | 481.64 | 7.0067 | 482.01 | 7.3831 |
9 | 584.95 | 2.6457 | 585.57 | 3.2670 |
10 | 255.20 | -3.5784 | 255.26 | -3.5249 |
11 | 226.80 | 1.9351 | 226.81 | 1.9547 |
12 | 295.58 | -0.9476 | 295.68 | -0.8498 |
13 | 438.93 | 0.6546 | 439.33 | 1.0508 |
14 | 136.88 | 2.1648 | 137.03 | 2.3079 |
15 | 157.12 | 4.7526 | 157.44 | 5.0727 |
16 | 413.60 | -17.3709 | 414.02 | -16.9523 |
17 | 549.34 | 13.4521 | 550.74 | 14.8451 |
18 | 292.60 | 2.0184 | 292.64 | 2.0623 |
19 | 248.99 | -11.6262 | 249.12 | -11.4974 |
20 | 331.96 | -14.9846 | 332.34 | -14.6009 |
21 | 331.63 | -4.1173 | 331.76 | -3.9880 |
22 | 279.81 | -0.9679 | 280.02 | -0.7611 |
23 | 202.60 | -6.1753 | 202.79 | -5.9874 |
24 | 166.09 | -2.2659 | 166.39 | -1.9682 |
25 | 231.41 | -2.9402 | 232.12 | -2.2341 |
26 | 224.79 | -0.4752 | 225.25 | -0.0246 |
27 | 176.51 | -0.8451 | 176.68 | -0.6837 |
28 | 303.85 | -8.7997 | 305.21 | -7.4362 |
29 | 280.87 | -4.5781 | 281.13 | -4.3166 |
30 | 127.65 | -0.4667 | 127.80 | -0.3242 |
31 | 127.75 | 1.3645 | 128.05 | 1.6628 |
32 | 99.45 | -2.0097 | 99.61 | -1.8479 |
33 | 111.93 | 2.4375 | 111.93 | 2.4376 |
34 | 105.43 | -1.7833 | 105.43 | -1.7831 |
35 | 137.27 | -4.3672 | 137.27 | -4.3670 |
36 | 226.46 | -6.5079 | 226.47 | -6.5043 |
37 | 86.48 | 2.2626 | 86.48 | 2.2628 |
38 | 198.48 | 7.7428 | 198.51 | 7.7703 |
39 | 313.88 | 6.0111 | 313.93 | 6.0632 |
40 | 424.83 | 4.4059 | 424.90 | 4.4765 |
41 | 262.84 | -3.3180 | 262.92 | -3.2449 |
42 | 402.38 | -3.1434 | 402.53 | -2.9884 |
43 | 297.90 | -0.1227 | 297.91 | -0.1057 |
44 | 120.34 | -26.6821 | 120.34 | -26.6819 |
45 | 221.47 | -7.0110 | 221.47 | -7.0109 |
46 | 250.03 | -9.6968 | 250.03 | -9.6965 |
47 | 176.57 | -4.7815 | 176.57 | -4.7812 |
48 | 149.89 | -2.8551 | 149.90 | -2.8547 |
49 | 120.31 | -0.5055 | 120.31 | -0.5050 |
50 | 55.76 | 2.6830 | 55.76 | 2.6848 |
51 | 39.09 | 0.0487 | 39.09 | 0.0512 |
52 | 248.35 | 6.0752 | 248.46 | 6.1856 |
53 | 89.06 | 1.3286 | 89.06 | 1.3295 |
54 | 184.49 | 0.5781 | 184.51 | 0.6020 |
55 | 106.50 | -0.9972 | 106.50 | -0.9961 |
56 | 125.42 | -1.0450 | 125.43 | -1.0440 |
57 | 66.89 | 1.4364 | 66.89 | 1.4393 |
58 | 62.56 | -0.2416 | 62.56 | -0.2381 |
59 | 112.63 | -4.9606 | 112.63 | -4.9577 |
60 | 105.95 | 1.7049 | 105.96 | 1.7096 |
61 | 58.83 | -0.9245 | 58.84 | -0.9120 |
62 | 6.76 | 4.0936 | 6.96 | 4.2906 |
63 | 63.88 | -3.5835 | 63.88 | -3.5822 |
64 | 84.07 | -0.9171 | 84.07 | -0.9165 |
65 | 288.64 | 7.3471 | 288.75 | 7.4572 |
66 | 88.47 | -16.7746 | 88.47 | -16.7740 |
67 | 176.83 | -5.6943 | 176.83 | -5.6937 |
68 | 88.84 | 5.7399 | 88.84 | 5.7400 |
69 | 186.07 | 3.4844 | 186.08 | 3.4898 |
70 | 308.79 | -4.6338 | 308.85 | -4.5684 |
71 | 155.78 | -2.8746 | 155.84 | -2.8125 |
72 | 73.89 | 0.3219 | 73.89 | 0.3248 |
73 | 220.56 | 7.3885 | 220.76 | 7.5926 |
74 | 156.40 | -7.3811 | 156.40 | -7.3782 |
75 | 118.22 | -4.3957 | 118.24 | -4.3786 |
76 | 76.11 | 2.1941 | 76.12 | 2.1951 |
77 | 334.12 | 9.1666 | 334.59 | 9.6381 |
78 | 182.60 | -10.4538 | 182.60 | -10.4522 |
79 | 139.90 | -2.8138 | 139.90 | -2.8113 |
80 | 165.71 | -6.5064 | 165.72 | -6.5045 |
81 | 71.09 | -34.7275 | 71.09 | -34.7266 |
82 | 133.79 | 1.0746 | 133.80 | 1.0755 |
83 | 303.08 | -6.0169 | 303.24 | -5.8606 |
84 | 358.59 | -1.3391 | 358.68 | -1.2491 |
85 | 450.54 | 4.4585 | 450.79 | 4.7058 |
86 | 566.32 | 2.2155 | 566.73 | 2.6323 |
87 | 440.17 | 0.7271 | 440.39 | 0.9478 |
88 | 278.21 | -1.2102 | 278.30 | -1.1235 |
89 | 371.99 | -2.6741 | 372.17 | -2.4927 |
90 | 381.55 | -8.5870 | 381.64 | -8.5029 |
91 | 201.47 | -4.4236 | 201.51 | -4.3835 |
92 | 228.44 | 0.5591 | 228.50 | 0.6159 |
93 | 270.23 | -0.6185 | 270.34 | -0.5097 |
94 | 139.15 | -8.2841 | 139.20 | -8.2340 |
95 | 174.36 | -1.1715 | 174.40 | -1.1319 |
96 | 262.18 | -6.9127 | 262.34 | -6.7513 |
97 | 95.47 | 1.6851 | 95.55 | 1.7747 |
98 | 162.28 | -3.9467 | 162.35 | -3.8787 |
99 | 167.58 | 2.4530 | 167.74 | 2.6098 |
MD | -1.78 | -1.61 | ||
MAD | 4.90 | 4.91 | ||
RMSD | 7.23 | 7.25 |