All results were obtained with the def2-QZVP basis set.
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. J. Chem. Theory Comput. 2011, 7, 291-309.
XYG3 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 124.22 | -4.7599 |
2 | 4.10 | -6.0999 |
3 | -74.67 | -10.1517 |
4 | 59.13 | -5.0835 |
5 | 103.06 | -0.2772 |
6 | 88.93 | -5.9315 |
7 | -84.64 | -0.8460 |
8 | -89.95 | -2.0883 |
9 | 95.41 | -6.4407 |
10 | 69.48 | -3.9530 |
11 | -72.10 | -2.1747 |
12 | 5.17 | -1.1209 |
13 | -11.99 | -4.2591 |
14 | 209.22 | -3.6161 |
15 | 163.17 | -4.6130 |
16 | 70.23 | -0.4235 |
17 | 88.22 | -5.5746 |
18 | -4.37 | -2.2278 |
19 | 73.01 | -6.7981 |
20 | 317.35 | 2.2223 |
21 | 137.44 | -7.9436 |
22 | 76.25 | -5.7694 |
23 | 32.08 | -1.3263 |
24 | 158.20 | -8.4250 |
25 | -38.25 | -3.4546 |
26 | -58.93 | -5.0100 |
27 | -66.64 | -2.3848 |
28 | 226.79 | -1.5038 |
29 | 139.01 | -2.5145 |
30 | -4.39 | 0.8477 |
31 | 202.01 | 2.6520 |
32 | 338.22 | -8.5447 |
33 | 250.14 | 3.3034 |
34 | -7.16 | 2.5515 |
35 | -9.31 | -4.3919 |
36 | -34.14 | 0.2927 |
37 | -204.56 | -5.1956 |
38 | 35.46 | -6.1927 |
39 | 20.46 | -5.0659 |
40 | 134.86 | -10.1221 |
41 | 272.47 | -0.6675 |
42 | 318.81 | 2.7237 |
43 | 23.30 | -8.5458 |
44 | 3.31 | -0.4410 |
45 | 65.07 | -0.4777 |
46 | 31.39 | -5.2349 |
47 | 46.45 | -3.0659 |
48 | 89.59 | -6.7348 |
49 | 87.73 | -5.7712 |
50 | 62.47 | -0.1516 |
51 | 90.74 | 2.4455 |
52 | -20.38 | -7.6811 |
53 | 39.72 | -8.2608 |
54 | 5.95 | -11.0000 |
55 | 432.45 | -1.2159 |
56 | 251.73 | 3.2760 |
57 | 65.15 | -0.1448 |
58 | 12.64 | -0.5804 |
59 | 50.09 | 0.2768 |
60 | 284.46 | 2.3362 |
61 | 91.54 | -5.3954 |
62 | 1.95 | -0.2558 |
63 | 327.03 | -4.0651 |
64 | -49.92 | -4.5674 |
65 | 181.28 | -4.0730 |
66 | 4.74 | -3.1393 |
67 | 130.33 | -3.3866 |
68 | 103.24 | -0.5055 |
69 | 204.83 | 3.5772 |
70 | 61.93 | -0.6589 |
71 | 88.75 | -6.5646 |
72 | 146.20 | -2.7402 |
73 | -41.61 | -4.1083 |
74 | 11.38 | -6.0155 |
75 | 29.37 | -3.1851 |
76 | 65.11 | -0.3833 |
77 | 89.28 | -2.3625 |
78 | 217.16 | -8.0813 |
79 | 141.71 | 2.1686 |
80 | 33.34 | -3.8761 |
81 | 82.59 | -4.2315 |
82 | -125.30 | -4.8625 |
83 | -173.90 | -4.8472 |
84 | -19.25 | -0.9022 |
85 | -124.50 | -6.7795 |
86 | 5.23 | -1.1242 |
87 | -58.33 | -3.8662 |
88 | -411.32 | -16.4339 |
89 | -209.52 | -9.3391 |
90 | -109.27 | -0.2687 |
91 | 25.37 | -12.2891 |
92 | -8.84 | -0.9971 |
93 | 14.91 | -2.4963 |
94 | 36.65 | -7.9727 |
95 | -356.75 | -14.9379 |
96 | -96.21 | -8.4593 |
97 | -137.34 | -5.8743 |
98 | 173.31 | -8.2913 |
99 | 62.47 | -5.3993 |
100 | -101.66 | -2.8111 |
101 | 15.81 | -4.6401 |
102 | -15.18 | -4.6503 |
103 | -179.92 | -8.2218 |
104 | -214.42 | -6.5212 |
105 | -111.26 | -3.9743 |
106 | -106.53 | -5.6125 |
107 | -124.58 | 0.2125 |
108 | -139.03 | -13.0722 |
109 | -9.05 | -0.5751 |
110 | -192.53 | -5.5218 |
111 | -368.77 | -6.4189 |
112 | -377.51 | -17.6684 |
113 | 40.53 | -4.9379 |
114 | -151.16 | -4.2586 |
115 | -72.47 | -4.5250 |
116 | 267.44 | -7.7101 |
117 | -27.62 | -2.1628 |
118 | 48.28 | -4.2904 |
119 | 236.80 | -4.5699 |
120 | 42.82 | -2.3513 |
121 | -62.45 | -3.0006 |
122 | 177.02 | -15.8467 |
123 | -125.99 | -0.4207 |
124 | -320.36 | -8.9752 |
125 | 58.29 | -4.3377 |
126 | 52.43 | -7.6184 |
127 | -66.46 | -2.3594 |
128 | -69.43 | -7.2492 |
129 | -586.71 | -16.0897 |
130 | -205.32 | -13.2170 |
131 | -105.19 | -9.1905 |
132 | -43.00 | -5.0899 |
133 | 105.89 | -1.7606 |
134 | -85.36 | -3.4200 |
135 | 34.61 | -4.8980 |
136 | 40.96 | -8.2121 |
137 | -7.45 | -1.0982 |
138 | 48.89 | 1.4167 |
139 | -273.72 | -7.0219 |
140 | 15.48 | -9.9126 |
141 | -125.60 | -10.7999 |
142 | -98.96 | -12.6894 |
143 | -197.86 | -5.4416 |
144 | 174.79 | -4.2687 |
145 | -190.90 | -17.0114 |
146 | -58.96 | -3.9532 |
147 | -70.40 | -2.3414 |
148 | -278.01 | -18.2349 |
149 | -124.26 | -7.2638 |
150 | -126.48 | -7.1108 |
151 | -232.79 | -7.5822 |
152 | 51.87 | -7.3205 |
153 | 297.32 | -4.3296 |
154 | -320.86 | -8.2047 |
155 | -78.49 | -6.2571 |
156 | -84.51 | -6.7220 |
157 | -245.73 | -5.0482 |
158 | -176.70 | -12.5751 |
159 | 172.58 | -7.8156 |
160 | 125.73 | -2.0926 |
161 | -80.97 | -1.6174 |
162 | -66.58 | -2.3331 |
163 | -56.31 | -13.8274 |
164 | 47.40 | -4.8903 |
165 | -148.46 | -11.8340 |
MD | -4.86 | |
MAD | 5.23 | |
RMSD | 6.54 |