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.
B3LYP | B3LYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 117.08 | -11.8986 | 118.82 | -10.1658 |
2 | 14.89 | 4.6915 | 17.56 | 7.3649 |
3 | -74.52 | -9.9999 | -71.35 | -6.8349 |
4 | 51.89 | -12.3302 | 57.33 | -6.8882 |
5 | 96.81 | -6.5341 | 99.93 | -3.4122 |
6 | 87.49 | -7.3738 | 90.30 | -4.5636 |
7 | -80.50 | 3.2959 | -79.49 | 4.3060 |
8 | -87.88 | -0.0219 | -87.25 | 0.6141 |
9 | 94.20 | -7.6592 | 98.66 | -3.1929 |
10 | 62.06 | -11.3758 | 63.90 | -9.5291 |
11 | -67.00 | 2.9268 | -64.62 | 5.3052 |
12 | 4.92 | -1.3748 | 5.55 | -0.7392 |
13 | -6.36 | 1.3653 | -3.21 | 4.5196 |
14 | 202.59 | -10.2496 | 204.70 | -8.1444 |
15 | 153.81 | -13.9750 | 158.04 | -9.7468 |
16 | 66.60 | -4.0490 | 67.12 | -3.5287 |
17 | 79.12 | -14.6763 | 82.98 | -10.8135 |
18 | -5.45 | -3.3100 | -4.36 | -2.2197 |
19 | 69.54 | -10.2737 | 72.88 | -6.9315 |
20 | 303.63 | -11.5002 | 305.98 | -9.1532 |
21 | 122.39 | -22.9893 | 126.61 | -18.7786 |
22 | 77.42 | -4.6030 | 80.79 | -1.2301 |
23 | 29.62 | -3.7917 | 30.39 | -3.0193 |
24 | 145.27 | -21.3498 | 149.70 | -16.9185 |
25 | -33.54 | 1.2628 | -30.36 | 4.4370 |
26 | -54.19 | -0.2712 | -52.38 | 1.5460 |
27 | -65.53 | -1.2717 | -65.10 | -0.8387 |
28 | 223.16 | -5.1342 | 226.54 | -1.7553 |
29 | 128.83 | -12.6928 | 134.91 | -6.6142 |
30 | 3.39 | 8.6251 | 5.63 | 10.8694 |
31 | 194.21 | -5.1409 | 197.05 | -2.3013 |
32 | 317.64 | -29.1210 | 321.52 | -25.2412 |
33 | 238.41 | -8.4319 | 241.91 | -4.9326 |
34 | -2.29 | 7.4209 | 0.06 | 9.7721 |
35 | -11.27 | -6.3508 | -9.63 | -4.7167 |
36 | -38.57 | -4.1380 | -36.22 | -1.7871 |
37 | -204.54 | -5.1762 | -198.32 | 1.0384 |
38 | 39.90 | -1.7555 | 43.50 | 1.8497 |
39 | 20.95 | -4.5679 | 25.99 | 0.4671 |
40 | 127.39 | -17.5896 | 134.83 | -10.1437 |
41 | 268.66 | -4.4702 | 272.80 | -0.3331 |
42 | 305.39 | -10.6929 | 307.88 | -8.2023 |
43 | 9.65 | -22.1984 | 15.39 | -16.4548 |
44 | 1.76 | -1.9901 | 2.77 | -0.9818 |
45 | 58.78 | -6.7709 | 59.50 | -6.0430 |
46 | 24.97 | -11.6554 | 26.31 | -10.3094 |
47 | 50.61 | 1.0900 | 52.39 | 2.8700 |
48 | 85.57 | -10.7579 | 89.61 | -6.7142 |
49 | 78.57 | -14.9319 | 84.28 | -9.2232 |
50 | 53.28 | -9.3466 | 57.03 | -5.5958 |
51 | 89.61 | 1.3142 | 91.85 | 3.5576 |
52 | -26.76 | -14.0642 | -24.07 | -11.3760 |
53 | 36.54 | -11.4426 | 38.57 | -9.4120 |
54 | 4.19 | -12.7579 | 10.25 | -6.6950 |
55 | 404.64 | -29.0218 | 412.15 | -21.5127 |
56 | 240.57 | -7.8856 | 243.10 | -5.3569 |
57 | 58.93 | -6.3668 | 59.41 | -5.8839 |
58 | 14.57 | 1.3489 | 15.67 | 2.4445 |
59 | 44.37 | -5.4500 | 47.50 | -2.3124 |
60 | 273.89 | -8.2350 | 277.67 | -4.4494 |
61 | 83.63 | -13.3102 | 88.50 | -8.4383 |
62 | 0.68 | -1.5312 | 2.27 | 0.0599 |
63 | 309.87 | -21.2284 | 317.10 | -13.9994 |
64 | -46.46 | -1.1016 | -45.56 | -0.2039 |
65 | 167.97 | -17.3904 | 174.50 | -10.8600 |
66 | 6.19 | -1.6874 | 8.76 | 0.8867 |
67 | 124.69 | -9.0239 | 126.79 | -6.9280 |
68 | 103.60 | -0.1507 | 105.30 | 1.5460 |
69 | 198.92 | -2.3293 | 201.95 | 0.7058 |
70 | 58.45 | -4.1416 | 62.83 | 0.2392 |
71 | 85.56 | -9.7560 | 88.25 | -7.0614 |
72 | 131.25 | -17.6868 | 132.75 | -16.1868 |
73 | -41.10 | -3.5982 | -39.43 | -1.9243 |
74 | 5.80 | -11.5945 | 7.36 | -10.0262 |
75 | 34.04 | 1.4855 | 37.30 | 4.7421 |
76 | 61.97 | -3.5288 | 62.49 | -3.0042 |
77 | 88.92 | -2.7217 | 92.34 | 0.7043 |
78 | 208.92 | -16.3161 | 212.65 | -12.5873 |
79 | 133.23 | -6.3081 | 136.00 | -3.5388 |
80 | 30.10 | -7.1226 | 32.02 | -5.2006 |
81 | 81.82 | -5.0070 | 83.57 | -3.2600 |
82 | -118.83 | 1.6115 | -116.81 | 3.6338 |
83 | -169.11 | -0.0638 | -166.72 | 2.3243 |
84 | -20.11 | -1.7630 | -19.18 | -0.8319 |
85 | -125.15 | -7.4299 | -123.91 | -6.1888 |
86 | 4.92 | -1.4395 | 5.59 | -0.7674 |
87 | -65.90 | -11.4364 | -63.79 | -9.3247 |
88 | -409.48 | -14.5962 | -405.88 | -10.9963 |
89 | -206.57 | -6.3865 | -204.13 | -3.9502 |
90 | -110.74 | -1.7413 | -109.62 | -0.6245 |
91 | 27.85 | -9.8121 | 30.75 | -6.9117 |
92 | -10.47 | -2.6307 | -7.13 | 0.7166 |
93 | 19.39 | 1.9889 | 21.74 | 4.3388 |
94 | 30.70 | -13.9254 | 33.62 | -10.9994 |
95 | -357.58 | -15.7676 | -352.09 | -10.2708 |
96 | -94.58 | -6.8261 | -92.35 | -4.6016 |
97 | -136.95 | -5.4918 | -133.49 | -2.0264 |
98 | 162.06 | -19.5497 | 165.53 | -16.0790 |
99 | 57.75 | -10.1133 | 60.06 | -7.8077 |
100 | -95.50 | 3.3499 | -94.84 | 4.0127 |
101 | 7.58 | -12.8683 | 9.95 | -10.4986 |
102 | -15.29 | -4.7590 | -10.37 | 0.1596 |
103 | -167.01 | 4.6908 | -164.56 | 7.1392 |
104 | -208.82 | -0.9145 | -207.55 | 0.3497 |
105 | -104.09 | 3.2013 | -101.82 | 5.4672 |
106 | -102.41 | -1.4975 | -99.65 | 1.2667 |
107 | -110.97 | 13.8297 | -108.71 | 16.0854 |
108 | -139.06 | -13.1036 | -135.46 | -9.5009 |
109 | -6.16 | 2.3119 | -4.95 | 3.5256 |
110 | -190.56 | -3.5478 | -188.20 | -1.1840 |
111 | -355.78 | 6.5762 | -353.62 | 8.7343 |
112 | -374.64 | -14.7989 | -371.22 | -11.3822 |
113 | 33.86 | -11.6077 | 38.51 | -6.9597 |
114 | -137.81 | 9.0867 | -133.99 | 12.9053 |
115 | -65.85 | 2.0937 | -63.70 | 4.2418 |
116 | 251.36 | -23.7915 | 255.18 | -19.9729 |
117 | -25.38 | 0.0783 | -23.49 | 1.9723 |
118 | 39.98 | -12.5919 | 41.51 | -11.0547 |
119 | 231.01 | -10.3536 | 233.49 | -7.8740 |
120 | 41.68 | -3.4943 | 44.17 | -1.0082 |
121 | -61.75 | -2.3021 | -60.79 | -1.3365 |
122 | 161.19 | -31.6766 | 164.21 | -28.6546 |
123 | -121.03 | 4.5427 | -118.07 | 7.5026 |
124 | -313.50 | -2.1144 | -311.55 | -0.1650 |
125 | 47.52 | -15.1011 | 52.55 | -10.0687 |
126 | 48.80 | -11.2516 | 51.63 | -8.4231 |
127 | -65.38 | -1.2787 | -64.98 | -0.8797 |
128 | -70.22 | -8.0410 | -63.54 | -1.3636 |
129 | -572.00 | -1.3802 | -568.97 | 1.6491 |
130 | -210.86 | -18.7499 | -208.42 | -16.3092 |
131 | -99.13 | -3.1341 | -96.69 | -0.6952 |
132 | -45.07 | -7.1586 | -43.00 | -5.0885 |
133 | 105.15 | -2.4940 | 108.46 | 0.8127 |
134 | -79.59 | 2.3510 | -78.95 | 2.9895 |
135 | 37.80 | -1.7119 | 41.75 | 2.2415 |
136 | 37.19 | -11.9888 | 39.85 | -9.3290 |
137 | -8.85 | -2.4990 | -8.26 | -1.9064 |
138 | 43.37 | -4.0989 | 45.66 | -1.8124 |
139 | -260.26 | 6.4338 | -257.13 | 9.5636 |
140 | 14.45 | -10.9428 | 16.93 | -8.4626 |
141 | -123.85 | -9.0503 | -121.20 | -6.4050 |
142 | -102.18 | -15.9087 | -98.03 | -11.7597 |
143 | -189.37 | 3.0454 | -186.98 | 5.4301 |
144 | 166.76 | -12.3015 | 170.91 | -8.1533 |
145 | -202.43 | -28.5427 | -200.23 | -26.3365 |
146 | -60.51 | -5.5080 | -58.78 | -3.7734 |
147 | -67.77 | 0.2867 | -65.84 | 2.2179 |
148 | -284.45 | -24.6805 | -282.46 | -22.6827 |
149 | -123.55 | -6.5527 | -120.58 | -3.5861 |
150 | -121.95 | -2.5829 | -119.65 | -0.2809 |
151 | -225.82 | -0.6099 | -224.08 | 1.1265 |
152 | 50.93 | -8.2604 | 53.70 | -5.4881 |
153 | 275.14 | -26.5104 | 280.86 | -20.7902 |
154 | -319.95 | -7.2945 | -318.34 | -5.6834 |
155 | -81.16 | -8.9230 | -79.47 | -7.2402 |
156 | -84.33 | -6.5369 | -82.26 | -4.4726 |
157 | -242.63 | -1.9470 | -241.67 | -0.9907 |
158 | -175.68 | -11.5605 | -173.57 | -9.4507 |
159 | 166.57 | -13.8209 | 173.32 | -7.0667 |
160 | 121.53 | -6.2897 | 126.39 | -1.4273 |
161 | -72.72 | 6.6344 | -68.47 | 10.8852 |
162 | -65.41 | -1.1623 | -65.08 | -0.8332 |
163 | -63.30 | -20.8189 | -59.57 | -17.0856 |
164 | 47.37 | -4.9219 | 50.75 | -1.5323 |
165 | -145.69 | -9.0637 | -142.71 | -6.0823 |
MD | -6.90 | -4.08 | ||
MAD | 8.20 | 6.40 | ||
RMSD | 10.62 | 8.53 |