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.
MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 604.14 | -2.8829 |
2 | 427.09 | 16.1205 |
3 | 495.53 | 24.5554 |
4 | 712.69 | -0.3905 |
5 | 336.36 | -7.3892 |
6 | 528.45 | 26.4099 |
7 | 483.38 | 1.1000 |
8 | 472.63 | -1.9982 |
9 | 583.54 | 1.2358 |
10 | 271.69 | 12.9140 |
11 | 219.58 | -5.2787 |
12 | 299.64 | 3.1074 |
13 | 440.31 | 2.0301 |
14 | 114.90 | -19.8164 |
15 | 164.43 | 12.0564 |
16 | 452.71 | 21.7412 |
17 | 525.50 | -10.3919 |
18 | 303.87 | 13.2920 |
19 | 282.84 | 22.2230 |
20 | 378.26 | 31.3225 |
21 | 355.68 | 19.9306 |
22 | 297.10 | 16.3177 |
23 | 225.49 | 16.7096 |
24 | 179.78 | 11.4172 |
25 | 258.23 | 23.8759 |
26 | 238.70 | 13.4261 |
27 | 184.62 | 7.2561 |
28 | 326.85 | 14.2014 |
29 | 301.46 | 16.0081 |
30 | 145.81 | 17.6852 |
31 | 102.37 | -24.0190 |
32 | 111.44 | 9.9760 |
33 | 104.31 | -5.1814 |
34 | 107.78 | 0.5749 |
35 | 146.69 | 5.0494 |
36 | 237.83 | 4.8644 |
37 | 80.78 | -3.4419 |
38 | 190.12 | -0.6160 |
39 | 305.76 | -2.1125 |
40 | 417.91 | -2.5118 |
41 | 259.23 | -6.9336 |
42 | 413.91 | 8.3906 |
43 | 297.67 | -0.3482 |
44 | 157.21 | 10.1853 |
45 | 239.03 | 10.5546 |
46 | 272.06 | 12.3339 |
47 | 166.78 | -14.5651 |
48 | 159.65 | 6.9031 |
49 | 130.72 | 9.8988 |
50 | 53.76 | 0.6786 |
51 | 43.72 | 4.6765 |
52 | 233.78 | -8.4924 |
53 | 85.56 | -2.1726 |
54 | 181.37 | -2.5407 |
55 | 108.12 | 0.6175 |
56 | 134.14 | 7.6708 |
57 | 63.61 | -1.8382 |
58 | 68.48 | 5.6783 |
59 | 118.50 | 0.9113 |
60 | 107.39 | 3.1408 |
61 | 62.98 | 3.2289 |
62 | 1.25 | -1.4207 |
63 | 65.22 | -2.2447 |
64 | 82.01 | -2.9838 |
65 | 279.48 | -1.8050 |
66 | 117.21 | 11.9699 |
67 | 190.51 | 7.9853 |
68 | 80.09 | -3.0123 |
69 | 179.74 | -2.8471 |
70 | 323.39 | 9.9703 |
71 | 165.33 | 6.6822 |
72 | 70.54 | -3.0279 |
73 | 207.37 | -5.7997 |
74 | 171.11 | 7.3277 |
75 | 127.23 | 4.6137 |
76 | 69.85 | -4.0727 |
77 | 317.66 | -7.2881 |
78 | 204.34 | 11.2938 |
79 | 148.58 | 5.8654 |
80 | 178.31 | 6.0888 |
81 | 108.09 | 2.2707 |
82 | 138.33 | 5.6121 |
83 | 328.46 | 19.3644 |
84 | 360.80 | 0.8727 |
85 | 441.84 | -4.2381 |
86 | 566.36 | 2.2592 |
87 | 442.98 | 3.5411 |
88 | 289.14 | 9.7208 |
89 | 383.41 | 8.7454 |
90 | 414.25 | 24.1132 |
91 | 212.95 | 7.0600 |
92 | 247.71 | 19.8337 |
93 | 294.30 | 23.4465 |
94 | 171.74 | 24.3143 |
95 | 178.04 | 2.5105 |
96 | 277.84 | 8.7548 |
97 | 103.22 | 9.4401 |
98 | 173.00 | 6.7737 |
99 | 164.73 | -0.4001 |
MD | 5.44 | |
MAD | 8.71 | |
RMSD | 11.40 |