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 | 137.98 | 9.0037 |
2 | -4.39 | -14.5930 |
3 | -70.53 | -6.0133 |
4 | 62.69 | -1.5252 |
5 | 106.22 | 2.8750 |
6 | 94.84 | -0.0177 |
7 | -85.56 | -1.7705 |
8 | -87.05 | 0.8080 |
9 | 104.49 | 2.6341 |
10 | 83.31 | 9.8744 |
11 | -74.84 | -4.9107 |
12 | 5.39 | -0.9056 |
13 | -17.61 | -9.8793 |
14 | 222.63 | 9.7893 |
15 | 175.17 | 7.3887 |
16 | 71.15 | 0.4958 |
17 | 97.10 | 3.3059 |
18 | -3.05 | -0.9067 |
19 | 72.25 | -7.5580 |
20 | 322.41 | 7.2850 |
21 | 160.47 | 15.0892 |
22 | 81.18 | -0.8465 |
23 | 32.97 | -0.4398 |
24 | 168.76 | 2.1395 |
25 | -46.07 | -11.2741 |
26 | -59.13 | -5.2056 |
27 | -63.92 | 0.3358 |
28 | 238.94 | 10.6500 |
29 | 150.25 | 8.7273 |
30 | -8.97 | -3.7305 |
31 | 204.66 | 5.3046 |
32 | 363.27 | 16.5095 |
33 | 252.33 | 5.4924 |
34 | -11.67 | -1.9511 |
35 | -5.18 | -0.2672 |
36 | -29.15 | 5.2843 |
37 | -219.62 | -20.2590 |
38 | 46.56 | 4.9097 |
39 | 16.95 | -8.5766 |
40 | 138.07 | -6.9066 |
41 | 278.08 | 4.9491 |
42 | 323.46 | 7.3815 |
43 | 38.68 | 6.8270 |
44 | 3.44 | -0.3133 |
45 | 68.75 | 3.2014 |
46 | 40.71 | 4.0899 |
47 | 41.52 | -7.9955 |
48 | 106.13 | 9.8064 |
49 | 94.71 | 1.2076 |
50 | 62.64 | 0.0203 |
51 | 85.38 | -2.9153 |
52 | -6.28 | 6.4163 |
53 | 58.96 | 10.9753 |
54 | 2.72 | -14.2326 |
55 | 444.55 | 10.8893 |
56 | 256.75 | 8.2943 |
57 | 69.41 | 4.1115 |
58 | 13.25 | 0.0322 |
59 | 49.61 | -0.2054 |
60 | 286.08 | 3.9606 |
61 | 98.48 | 1.5378 |
62 | 2.79 | 0.5764 |
63 | 339.17 | 8.0682 |
64 | -45.15 | 0.2050 |
65 | 198.47 | 13.1070 |
66 | 4.70 | -3.1776 |
67 | 134.69 | 0.9789 |
68 | 102.82 | -0.9280 |
69 | 206.40 | 5.1473 |
70 | 65.86 | 3.2650 |
71 | 105.18 | 9.8685 |
72 | 169.89 | 20.9547 |
73 | -37.06 | 0.4469 |
74 | 20.76 | 3.3647 |
75 | 40.72 | 8.1631 |
76 | 65.95 | 0.4521 |
77 | 95.32 | 3.6806 |
78 | 233.17 | 7.9363 |
79 | 145.06 | 5.5182 |
80 | 39.04 | 1.8152 |
81 | 81.31 | -5.5116 |
82 | -121.98 | -1.5429 |
83 | -174.03 | -4.9777 |
84 | -17.85 | 0.4917 |
85 | -115.71 | 2.0119 |
86 | 5.45 | -0.9082 |
87 | -48.66 | 5.8063 |
88 | -382.45 | 12.4349 |
89 | -194.22 | 5.9605 |
90 | -108.02 | 0.9836 |
91 | 44.59 | 6.9229 |
92 | -6.26 | 1.5834 |
93 | 9.15 | -8.2534 |
94 | 49.08 | 4.4604 |
95 | -333.76 | 8.0571 |
96 | -88.19 | -0.4443 |
97 | -134.13 | -2.6738 |
98 | 190.54 | 8.9334 |
99 | 75.94 | 8.0739 |
100 | -103.70 | -4.8492 |
101 | 30.39 | 9.9359 |
102 | -6.85 | 3.6801 |
103 | -175.68 | -3.9786 |
104 | -208.61 | -0.7069 |
105 | -107.41 | -0.1208 |
106 | -99.49 | 1.4281 |
107 | -138.67 | -13.8712 |
108 | -128.43 | -2.4724 |
109 | -10.36 | -1.8893 |
110 | -184.44 | 2.5703 |
111 | -383.03 | -20.6773 |
112 | -356.06 | 3.7811 |
113 | 62.08 | 16.6092 |
114 | -157.73 | -10.8277 |
115 | -60.22 | 7.7222 |
116 | 285.69 | 10.5387 |
117 | -22.32 | 3.1348 |
118 | 61.22 | 8.6562 |
119 | 245.91 | 4.5413 |
120 | 45.05 | -0.1255 |
121 | -58.56 | 0.8906 |
122 | 212.04 | 19.1715 |
123 | -127.29 | -1.7250 |
124 | -342.17 | -30.7855 |
125 | 63.82 | 1.2004 |
126 | 68.15 | 8.1004 |
127 | -63.73 | 0.3687 |
128 | -65.13 | -2.9501 |
129 | -555.49 | 15.1223 |
130 | -181.84 | 10.2655 |
131 | -101.96 | -5.9641 |
132 | -27.97 | 9.9417 |
133 | 105.86 | -1.7924 |
134 | -84.91 | -2.9739 |
135 | 32.38 | -7.1263 |
136 | 60.08 | 10.9023 |
137 | -5.71 | 0.6339 |
138 | 57.03 | 9.5621 |
139 | -277.22 | -10.5199 |
140 | 34.01 | 8.6207 |
141 | -116.65 | -1.8494 |
142 | -74.02 | 12.2449 |
143 | -198.27 | -5.8591 |
144 | 176.06 | -2.9978 |
145 | -154.83 | 19.0567 |
146 | -50.45 | 4.5542 |
147 | -65.52 | 2.5413 |
148 | -248.21 | 11.5615 |
149 | -116.67 | 0.3273 |
150 | -114.97 | 4.3924 |
151 | -222.14 | 3.0671 |
152 | 66.28 | 7.0951 |
153 | 315.25 | 13.5937 |
154 | -300.82 | 11.8369 |
155 | -67.27 | 4.9580 |
156 | -80.45 | -2.6605 |
157 | -234.07 | 6.6120 |
158 | -153.02 | 11.0984 |
159 | 181.72 | 1.3256 |
160 | 123.12 | -4.6993 |
161 | -92.62 | -13.2599 |
162 | -63.87 | 0.3787 |
163 | -28.77 | 13.7131 |
164 | 59.35 | 7.0667 |
165 | -123.13 | 13.5044 |
MD | 2.25 | |
MAD | 6.08 | |
RMSD | 8.04 |