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.
SOS-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 139.44 | 10.4635 |
2 | 3.13 | -7.0715 |
3 | -98.70 | -34.1834 |
4 | 60.15 | -4.0689 |
5 | 90.40 | -12.9445 |
6 | 73.54 | -21.3269 |
7 | -87.96 | -4.1645 |
8 | -89.73 | -1.8706 |
9 | 77.69 | -24.1670 |
10 | 85.03 | 11.6001 |
11 | -86.58 | -16.6527 |
12 | 0.38 | -5.9123 |
13 | -17.08 | -9.3532 |
14 | 217.70 | 4.8615 |
15 | 174.28 | 6.4973 |
16 | 65.77 | -4.8797 |
17 | 92.59 | -1.2027 |
18 | -6.83 | -4.6938 |
19 | 61.69 | -18.1163 |
20 | 308.53 | -6.6020 |
21 | 145.88 | 0.4961 |
22 | 82.32 | 0.2972 |
23 | 30.60 | -2.8117 |
24 | 156.05 | -10.5733 |
25 | -42.67 | -7.8707 |
26 | -63.55 | -9.6297 |
27 | -66.11 | -1.8542 |
28 | 225.27 | -3.0234 |
29 | 147.15 | 5.6253 |
30 | -21.51 | -16.2703 |
31 | 198.08 | -1.2739 |
32 | 341.96 | -4.8042 |
33 | 244.61 | -2.2280 |
34 | -14.12 | -4.4082 |
35 | -9.09 | -4.1766 |
36 | -31.62 | 2.8076 |
37 | -231.98 | -32.6156 |
38 | 35.35 | -6.3048 |
39 | 10.34 | -15.1830 |
40 | 118.54 | -26.4382 |
41 | 261.24 | -11.8892 |
42 | 310.03 | -6.0488 |
43 | 28.39 | -3.4625 |
44 | 2.27 | -1.4839 |
45 | 63.37 | -2.1715 |
46 | 26.40 | -10.2249 |
47 | 41.91 | -7.6098 |
48 | 104.56 | 8.2303 |
49 | 89.70 | -3.7985 |
50 | 58.50 | -4.1170 |
51 | 77.98 | -10.3130 |
52 | -13.71 | -1.0123 |
53 | 56.48 | 8.4967 |
54 | -8.76 | -25.7045 |
55 | 434.35 | 0.6845 |
56 | 246.67 | -1.7820 |
57 | 64.06 | -1.2376 |
58 | 6.15 | -7.0677 |
59 | 47.68 | -2.1394 |
60 | 270.27 | -11.8521 |
61 | 95.28 | -1.6553 |
62 | 2.08 | -0.1326 |
63 | 326.87 | -4.2325 |
64 | -55.37 | -10.0154 |
65 | 195.67 | 10.3096 |
66 | -6.09 | -13.9630 |
67 | 120.43 | -13.2886 |
68 | 94.06 | -9.6926 |
69 | 193.46 | -7.7901 |
70 | 58.68 | -3.9164 |
71 | 103.96 | 8.6486 |
72 | 164.60 | 15.6601 |
73 | -46.40 | -8.8984 |
74 | 2.44 | -14.9510 |
75 | 38.71 | 6.1538 |
76 | 60.88 | -4.6205 |
77 | 75.40 | -16.2337 |
78 | 226.60 | 1.3615 |
79 | 138.64 | -0.8954 |
80 | 29.25 | -7.9685 |
81 | 78.98 | -7.8427 |
82 | -124.16 | -3.7155 |
83 | -186.25 | -17.2033 |
84 | -18.41 | -0.0620 |
85 | -102.40 | 15.3188 |
86 | 0.46 | -5.8966 |
87 | -63.59 | -9.1274 |
88 | -394.17 | 0.7132 |
89 | -208.56 | -8.3850 |
90 | -111.46 | -2.4654 |
91 | 50.19 | 12.5262 |
92 | -8.75 | -0.9068 |
93 | 4.47 | -12.9296 |
94 | 52.58 | 7.9597 |
95 | -344.57 | -2.7586 |
96 | -92.01 | -4.2610 |
97 | -132.29 | -0.8282 |
98 | 194.40 | 12.7971 |
99 | 79.26 | 11.3964 |
100 | -104.50 | -5.6483 |
101 | 28.31 | 7.8561 |
102 | -7.38 | 3.1510 |
103 | -175.17 | -3.4769 |
104 | -217.00 | -9.0977 |
105 | -112.80 | -5.5145 |
106 | -105.84 | -4.9206 |
107 | -144.99 | -20.1950 |
108 | -135.86 | -9.8959 |
109 | -14.47 | -5.9938 |
110 | -184.86 | 2.1534 |
111 | -386.59 | -24.2348 |
112 | -353.48 | 6.3615 |
113 | 57.67 | 12.2039 |
114 | -168.01 | -21.1064 |
115 | -63.49 | 4.4574 |
116 | 276.40 | 1.2460 |
117 | -24.11 | 1.3472 |
118 | 61.59 | 9.0278 |
119 | 246.22 | 4.8551 |
120 | 40.94 | -4.2305 |
121 | -59.59 | -0.1411 |
122 | 206.92 | 14.0503 |
123 | -135.87 | -10.3002 |
124 | -354.63 | -43.2481 |
125 | 59.88 | -2.7407 |
126 | 67.51 | 7.4623 |
127 | -65.88 | -1.7805 |
128 | -67.47 | -5.2908 |
129 | -553.59 | 17.0287 |
130 | -195.35 | -3.2467 |
131 | -99.14 | -3.1435 |
132 | -38.88 | -0.9699 |
133 | 102.20 | -5.4515 |
134 | -90.89 | -8.9493 |
135 | 22.14 | -17.3693 |
136 | 57.37 | 8.1893 |
137 | -7.35 | -0.9969 |
138 | 45.52 | -1.9543 |
139 | -275.65 | -8.9585 |
140 | 31.26 | 5.8685 |
141 | -119.93 | -5.1316 |
142 | -69.59 | 16.6792 |
143 | -198.21 | -5.7908 |
144 | 169.73 | -9.3274 |
145 | -188.95 | -15.0598 |
146 | -54.39 | 0.6109 |
147 | -69.77 | -1.7166 |
148 | -266.07 | -6.2993 |
149 | -122.33 | -5.3347 |
150 | -129.87 | -10.5014 |
151 | -225.97 | -0.7633 |
152 | 65.90 | 6.7138 |
153 | 308.70 | 7.0461 |
154 | -318.42 | -5.7632 |
155 | -78.17 | -5.9393 |
156 | -91.14 | -13.3516 |
157 | -239.51 | 1.1710 |
158 | -157.73 | 6.3934 |
159 | 186.87 | 6.4799 |
160 | 122.55 | -5.2723 |
161 | -96.65 | -17.2967 |
162 | -66.01 | -1.7581 |
163 | -26.11 | 16.3729 |
164 | 60.49 | 8.2012 |
165 | -127.34 | 9.2890 |
MD | -3.78 | |
MAD | 7.99 | |
RMSD | 10.57 |