All results were obtained with the def2-TZVPP and 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.
S2-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 613.11 | 6.0940 |
2 | 429.23 | 18.2641 |
3 | 496.22 | 25.2547 |
4 | 724.24 | 11.1607 |
5 | 343.58 | -0.1733 |
6 | 540.78 | 38.7385 |
7 | 493.86 | 11.5822 |
8 | 483.50 | 8.8660 |
9 | 596.55 | 14.2465 |
10 | 274.27 | 15.4876 |
11 | 228.69 | 3.8335 |
12 | 312.09 | 15.5649 |
13 | 454.86 | 16.5783 |
14 | 116.21 | -18.5103 |
15 | 172.95 | 20.5847 |
16 | 454.30 | 23.3278 |
17 | 537.81 | 1.9165 |
18 | 313.70 | 23.1156 |
19 | 288.36 | 27.7380 |
20 | 385.25 | 38.3104 |
21 | 360.10 | 24.3472 |
22 | 300.58 | 19.7986 |
23 | 230.32 | 21.5356 |
24 | 183.84 | 15.4767 |
25 | 262.73 | 28.3825 |
26 | 238.11 | 12.8439 |
27 | 186.61 | 9.2472 |
28 | 327.04 | 14.3859 |
29 | 307.83 | 22.3772 |
30 | 148.76 | 20.6428 |
31 | 99.97 | -26.4226 |
32 | 115.20 | 13.7394 |
33 | 107.53 | -1.9571 |
34 | 110.72 | 3.5108 |
35 | 148.60 | 6.9570 |
36 | 242.71 | 9.7367 |
37 | 83.87 | -0.3501 |
38 | 191.69 | 0.9532 |
39 | 310.70 | 2.8317 |
40 | 425.27 | 4.8474 |
41 | 260.33 | -5.8319 |
42 | 420.01 | 14.4909 |
43 | 306.34 | 8.3190 |
44 | 163.16 | 16.1407 |
45 | 248.46 | 19.9847 |
46 | 276.00 | 16.2724 |
47 | 169.55 | -11.8017 |
48 | 165.67 | 12.9215 |
49 | 131.36 | 10.5432 |
50 | 56.35 | 3.2728 |
51 | 46.76 | 7.7166 |
52 | 241.71 | -0.5570 |
53 | 88.02 | 0.2871 |
54 | 185.92 | 2.0106 |
55 | 109.91 | 2.4065 |
56 | 135.23 | 8.7600 |
57 | 65.45 | 0.0043 |
58 | 70.22 | 7.4174 |
59 | 124.82 | 7.2340 |
60 | 108.09 | 3.8359 |
61 | 64.10 | 4.3499 |
62 | 1.16 | -1.5084 |
63 | 63.97 | -3.4858 |
64 | 84.62 | -0.3692 |
65 | 284.49 | 3.2041 |
66 | 123.38 | 18.1431 |
67 | 191.29 | 8.7674 |
68 | 83.68 | 0.5759 |
69 | 186.37 | 3.7769 |
70 | 331.22 | 17.8017 |
71 | 170.64 | 11.9936 |
72 | 73.11 | -0.4611 |
73 | 213.00 | -0.1682 |
74 | 172.09 | 8.3080 |
75 | 127.81 | 5.1927 |
76 | 72.50 | -1.4184 |
77 | 325.58 | 0.6321 |
78 | 208.03 | 14.9761 |
79 | 149.87 | 7.1594 |
80 | 181.56 | 9.3447 |
81 | 110.21 | 4.3933 |
82 | 139.82 | 7.1050 |
83 | 328.69 | 19.5931 |
84 | 367.29 | 7.3551 |
85 | 447.19 | 1.1104 |
86 | 575.26 | 11.1645 |
87 | 453.54 | 14.0976 |
88 | 293.49 | 14.0670 |
89 | 390.28 | 15.6152 |
90 | 419.42 | 29.2840 |
91 | 221.93 | 16.0414 |
92 | 255.27 | 27.3932 |
93 | 305.19 | 34.3381 |
94 | 180.18 | 32.7455 |
95 | 183.17 | 7.6409 |
96 | 285.67 | 16.5774 |
97 | 108.70 | 14.9238 |
98 | 177.37 | 11.1403 |
99 | 168.35 | 3.2224 |
MD | 10.33 | |
MAD | 11.81 | |
RMSD | 15.00 |