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 | 135.29 | 6.3118 |
2 | -5.19 | -15.3904 |
3 | -64.27 | 0.2539 |
4 | 61.67 | -2.5433 |
5 | 113.32 | 9.9833 |
6 | 100.71 | 5.8492 |
7 | -83.31 | 0.4804 |
8 | -87.11 | 0.7517 |
9 | 112.01 | 10.1592 |
10 | 79.45 | 6.0195 |
11 | -71.02 | -1.0949 |
12 | 6.28 | -0.0167 |
13 | -15.22 | -7.4911 |
14 | 222.93 | 10.0865 |
15 | 173.10 | 5.3185 |
16 | 72.00 | 1.3422 |
17 | 96.38 | 2.5866 |
18 | -2.51 | -0.3653 |
19 | 76.17 | -3.6384 |
20 | 326.05 | 10.9173 |
21 | 162.24 | 16.8580 |
22 | 80.37 | -1.6553 |
23 | 33.15 | -0.2530 |
24 | 169.35 | 2.7295 |
25 | -45.18 | -10.3819 |
26 | -57.94 | -4.0121 |
27 | -63.99 | 0.2686 |
28 | 241.77 | 13.4739 |
29 | 151.29 | 9.7680 |
30 | -4.42 | 0.8189 |
31 | 207.46 | 8.1016 |
32 | 363.74 | 16.9783 |
33 | 255.89 | 9.0568 |
34 | -7.91 | 1.8093 |
35 | -4.92 | 0.0020 |
36 | -27.66 | 6.7745 |
37 | -214.20 | -14.8352 |
38 | 47.76 | 6.1003 |
39 | 21.20 | -4.3269 |
40 | 142.08 | -2.8973 |
41 | 284.16 | 11.0288 |
42 | 327.04 | 10.9588 |
43 | 39.16 | 7.3116 |
44 | 3.63 | -0.1257 |
45 | 69.50 | 3.9570 |
46 | 42.81 | 6.1873 |
47 | 42.13 | -7.3839 |
48 | 103.38 | 7.0582 |
49 | 94.28 | 0.7733 |
50 | 63.88 | 1.2565 |
51 | 87.70 | -0.5987 |
52 | -7.06 | 5.6358 |
53 | 55.74 | 7.7545 |
54 | 5.39 | -11.5575 |
55 | 447.14 | 13.4721 |
56 | 259.69 | 11.2346 |
57 | 70.11 | 4.8158 |
58 | 14.81 | 1.5928 |
59 | 50.52 | 0.7016 |
60 | 291.29 | 9.1687 |
61 | 97.74 | 0.8042 |
62 | 2.87 | 0.6569 |
63 | 341.65 | 10.5481 |
64 | -43.19 | 2.1661 |
65 | 196.14 | 10.7821 |
66 | 7.34 | -0.5314 |
67 | 137.64 | 3.9250 |
68 | 105.15 | 1.4025 |
69 | 211.18 | 9.9318 |
70 | 68.08 | 5.4879 |
71 | 102.39 | 7.0703 |
72 | 166.73 | 17.7977 |
73 | -35.71 | 1.7899 |
74 | 23.25 | 5.8560 |
75 | 39.39 | 6.8284 |
76 | 66.73 | 1.2348 |
77 | 100.85 | 9.2104 |
78 | 231.68 | 6.4473 |
79 | 147.81 | 8.2720 |
80 | 40.46 | 3.2437 |
81 | 82.59 | -4.2319 |
82 | -122.08 | -1.6402 |
83 | -169.54 | -0.4910 |
84 | -17.89 | 0.4533 |
85 | -119.38 | -1.6661 |
86 | 6.34 | -0.0229 |
87 | -47.05 | 7.4118 |
88 | -384.79 | 10.0991 |
89 | -192.82 | 7.3568 |
90 | -104.77 | 4.2288 |
91 | 38.81 | 1.1468 |
92 | -5.96 | 1.8802 |
93 | 12.81 | -4.5904 |
94 | 46.30 | 1.6820 |
95 | -333.04 | 8.7739 |
96 | -87.60 | 0.1529 |
97 | -134.41 | -2.9537 |
98 | 186.05 | 4.4407 |
99 | 72.56 | 4.6939 |
100 | -103.70 | -4.8503 |
101 | 30.97 | 10.5193 |
102 | -7.87 | 2.6593 |
103 | -175.99 | -4.2947 |
104 | -206.37 | 1.5303 |
105 | -106.38 | 0.9107 |
106 | -97.99 | 2.9228 |
107 | -134.43 | -9.6371 |
108 | -128.88 | -2.9216 |
109 | -9.03 | -0.5531 |
110 | -184.96 | 2.0495 |
111 | -379.89 | -17.5341 |
112 | -361.36 | -1.5219 |
113 | 59.07 | 13.6006 |
114 | -153.54 | -6.6390 |
115 | -63.40 | 4.5450 |
116 | 289.13 | 13.9740 |
117 | -21.40 | 4.0601 |
118 | 57.04 | 4.4700 |
119 | 247.59 | 6.2202 |
120 | 45.73 | 0.5508 |
121 | -58.85 | 0.6026 |
122 | 207.46 | 14.5911 |
123 | -122.90 | 2.6700 |
124 | -336.54 | -25.1553 |
125 | 63.01 | 0.3839 |
126 | 65.44 | 5.3865 |
127 | -63.80 | 0.3001 |
128 | -65.11 | -2.9330 |
129 | -562.14 | 8.4718 |
130 | -182.22 | 9.8836 |
131 | -102.72 | -6.7213 |
132 | -25.06 | 12.8506 |
133 | 108.47 | 0.8184 |
134 | -83.67 | -1.7350 |
135 | 35.78 | -3.7322 |
136 | 56.91 | 7.7307 |
137 | -5.49 | 0.8635 |
138 | 59.03 | 11.5598 |
139 | -277.59 | -10.8914 |
140 | 31.52 | 6.1346 |
141 | -118.59 | -3.7881 |
142 | -80.07 | 6.2005 |
143 | -198.32 | -5.9086 |
144 | 178.74 | -0.3164 |
145 | -150.01 | 23.8752 |
146 | -50.54 | 4.4665 |
147 | -64.52 | 3.5329 |
148 | -248.93 | 10.8450 |
149 | -117.61 | -0.6103 |
150 | -112.61 | 6.7528 |
151 | -222.75 | 2.4606 |
152 | 63.71 | 4.5199 |
153 | 315.14 | 13.4877 |
154 | -298.81 | 13.8497 |
155 | -66.49 | 5.7410 |
156 | -78.55 | -0.7564 |
157 | -234.21 | 6.4702 |
158 | -156.83 | 7.2920 |
159 | 178.81 | -1.5779 |
160 | 124.88 | -2.9437 |
161 | -90.27 | -10.9135 |
162 | -63.94 | 0.3067 |
163 | -34.59 | 7.8924 |
164 | 56.61 | 4.3238 |
165 | -126.75 | 9.8800 |
MD | 2.93 | |
MAD | 5.72 | |
RMSD | 7.52 |