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.
SCS-MP2 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 138.06 | 9.0796 |
2 | 0.36 | -9.8445 |
3 | -87.22 | -22.7043 |
4 | 60.66 | -3.5603 |
5 | 98.04 | -5.3019 |
6 | 82.59 | -12.2682 |
7 | -86.41 | -2.6162 |
8 | -88.86 | -0.9965 |
9 | 89.13 | -12.7250 |
10 | 83.17 | 9.7399 |
11 | -81.39 | -11.4667 |
12 | 2.35 | -3.9471 |
13 | -16.46 | -8.7325 |
14 | 219.44 | 6.6032 |
15 | 173.89 | 6.1044 |
16 | 67.85 | -2.8057 |
17 | 93.85 | 0.0604 |
18 | -5.39 | -3.2510 |
19 | 66.52 | -13.2903 |
20 | 314.37 | -0.7623 |
21 | 151.33 | 5.9500 |
22 | 81.67 | -0.3536 |
23 | 31.45 | -1.9588 |
24 | 160.48 | -6.1391 |
25 | -43.51 | -8.7078 |
26 | -61.68 | -7.7571 |
27 | -65.40 | -1.1466 |
28 | 230.77 | 2.4757 |
29 | 148.53 | 7.0062 |
30 | -15.81 | -10.5739 |
31 | 201.21 | 1.8512 |
32 | 349.22 | 2.4566 |
33 | 248.37 | 1.5336 |
34 | -12.05 | -2.3357 |
35 | -7.70 | -2.7837 |
36 | -30.30 | 4.1299 |
37 | -226.05 | -26.6888 |
38 | 39.49 | -2.1698 |
39 | 13.96 | -11.5643 |
40 | 126.39 | -18.5912 |
41 | 268.88 | -4.2499 |
42 | 315.70 | -0.3796 |
43 | 31.98 | 0.1289 |
44 | 2.72 | -1.0312 |
45 | 65.42 | -0.1287 |
46 | 31.87 | -4.7542 |
47 | 41.98 | -7.5345 |
48 | 104.17 | 7.8396 |
49 | 91.23 | -2.2746 |
50 | 60.30 | -2.3258 |
51 | 81.22 | -7.0749 |
52 | -11.49 | 1.2038 |
53 | 56.23 | 8.2493 |
54 | -4.04 | -20.9888 |
55 | 438.61 | 4.9470 |
56 | 251.01 | 2.5569 |
57 | 66.08 | 0.7802 |
58 | 9.04 | -4.1809 |
59 | 48.62 | -1.1924 |
60 | 277.28 | -4.8452 |
61 | 96.10 | -0.8355 |
62 | 2.34 | 0.1306 |
63 | 331.79 | 0.6944 |
64 | -51.31 | -5.9549 |
65 | 195.83 | 10.4671 |
66 | -1.61 | -9.4858 |
67 | 126.17 | -7.5507 |
68 | 97.75 | -5.9943 |
69 | 199.37 | -1.8828 |
70 | 61.81 | -0.7817 |
71 | 103.44 | 8.1225 |
72 | 165.31 | 16.3726 |
73 | -42.84 | -5.3357 |
74 | 9.38 | -8.0154 |
75 | 38.94 | 6.3787 |
76 | 62.83 | -2.6687 |
77 | 83.89 | -7.7523 |
78 | 228.29 | 3.0568 |
79 | 141.70 | 2.1604 |
80 | 32.99 | -4.2311 |
81 | 80.19 | -6.6391 |
82 | -123.46 | -3.0237 |
83 | -180.68 | -11.6325 |
84 | -18.23 | 0.1098 |
85 | -108.06 | 9.6572 |
86 | 2.42 | -3.9387 |
87 | -58.08 | -3.6143 |
88 | -391.04 | 3.8418 |
89 | -203.32 | -3.1378 |
90 | -109.23 | -0.2340 |
91 | 46.40 | 8.7331 |
92 | -7.82 | 0.0222 |
93 | 7.25 | -10.1498 |
94 | 50.49 | 5.8672 |
95 | -340.73 | 1.0856 |
96 | -90.54 | -2.7897 |
97 | -133.00 | -1.5367 |
98 | 191.62 | 10.0117 |
99 | 77.03 | 9.1622 |
100 | -104.23 | -5.3823 |
101 | 29.20 | 8.7438 |
102 | -7.54 | 2.9871 |
103 | -175.45 | -3.7495 |
104 | -213.46 | -5.5550 |
105 | -110.66 | -3.3727 |
106 | -103.22 | -2.3062 |
107 | -141.47 | -16.6757 |
108 | -133.53 | -7.5711 |
109 | -12.66 | -4.1802 |
110 | -184.89 | 2.1188 |
111 | -384.36 | -22.0012 |
112 | -356.11 | 3.7337 |
113 | 58.14 | 12.6695 |
114 | -163.18 | -16.2839 |
115 | -63.46 | 4.4866 |
116 | 280.64 | 5.4887 |
117 | -23.21 | 2.2515 |
118 | 60.08 | 7.5085 |
119 | 246.68 | 5.3101 |
120 | 42.54 | -2.6367 |
121 | -59.34 | 0.1068 |
122 | 207.10 | 14.2306 |
123 | -131.55 | -5.9768 |
124 | -348.60 | -37.2172 |
125 | 60.92 | -1.6992 |
126 | 66.82 | 6.7704 |
127 | -65.19 | -1.0870 |
128 | -66.69 | -4.5049 |
129 | -556.44 | 14.1764 |
130 | -190.98 | 1.1301 |
131 | -100.34 | -4.3361 |
132 | -34.27 | 3.6369 |
133 | 104.29 | -3.3615 |
134 | -88.48 | -6.5445 |
135 | 26.69 | -12.8236 |
136 | 57.21 | 8.0364 |
137 | -6.73 | -0.3768 |
138 | 50.02 | 2.5504 |
139 | -276.30 | -9.6028 |
140 | 31.35 | 5.9572 |
141 | -119.48 | -4.6838 |
142 | -73.08 | 13.1863 |
143 | -198.25 | -5.8301 |
144 | 172.74 | -6.3238 |
145 | -175.97 | -2.0815 |
146 | -53.11 | 1.8961 |
147 | -68.02 | 0.0332 |
148 | -260.36 | -0.5845 |
149 | -120.76 | -3.7599 |
150 | -124.12 | -4.7500 |
151 | -224.90 | 0.3113 |
152 | 65.17 | 5.9825 |
153 | 310.85 | 9.1933 |
154 | -311.88 | 0.7744 |
155 | -74.28 | -2.0459 |
156 | -86.94 | -9.1532 |
157 | -237.74 | 2.9374 |
158 | -157.43 | 6.6930 |
159 | 184.18 | 3.7939 |
160 | 123.32 | -4.4961 |
161 | -94.52 | -15.1690 |
162 | -65.32 | -1.0699 |
163 | -28.94 | 13.5461 |
164 | 59.20 | 6.9087 |
165 | -127.14 | 9.4860 |
MD | -1.55 | |
MAD | 5.97 | |
RMSD | 8.10 |