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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
BHLYP | BHLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 123.29 | -5.6899 | 124.60 | -4.3840 |
2 | 30.21 | 20.0112 | 32.34 | 22.1394 |
3 | -97.80 | -33.2802 | -95.24 | -30.7250 |
4 | 57.43 | -6.7824 | 61.87 | -2.3482 |
5 | 106.49 | 3.1530 | 109.03 | 5.6905 |
6 | 80.27 | -14.5882 | 82.48 | -12.3776 |
7 | -82.55 | 1.2376 | -81.83 | 1.9592 |
8 | -95.54 | -7.6828 | -95.06 | -7.2012 |
9 | 84.77 | -17.0839 | 88.46 | -13.3977 |
10 | 62.96 | -10.4693 | 64.43 | -8.9981 |
11 | -72.03 | -2.1005 | -70.16 | -0.2326 |
12 | 2.68 | -3.6129 | 3.18 | -3.1150 |
13 | 1.73 | 9.4561 | 4.22 | 11.9448 |
14 | 209.42 | -3.4161 | 211.08 | -1.7611 |
15 | 162.46 | -5.3273 | 165.87 | -1.9115 |
16 | 66.22 | -4.4349 | 66.63 | -4.0219 |
17 | 81.01 | -12.7801 | 84.05 | -9.7386 |
18 | -8.70 | -6.5564 | -7.85 | -5.7055 |
19 | 75.19 | -4.6223 | 77.87 | -1.9434 |
20 | 312.20 | -2.9255 | 314.14 | -0.9923 |
21 | 121.66 | -23.7207 | 125.08 | -20.2995 |
22 | 89.15 | 7.1286 | 91.80 | 9.7734 |
23 | 29.51 | -3.9012 | 30.11 | -3.2929 |
24 | 145.98 | -20.6457 | 149.56 | -17.0601 |
25 | -20.69 | 14.1118 | -18.14 | 16.6543 |
26 | -54.06 | -0.1336 | -52.61 | 1.3101 |
27 | -71.92 | -7.6656 | -71.59 | -7.3346 |
28 | 228.17 | -0.1215 | 230.86 | 2.5639 |
29 | 142.01 | 0.4851 | 147.01 | 5.4850 |
30 | 3.99 | 9.2248 | 5.82 | 11.0558 |
31 | 202.41 | 3.0564 | 204.66 | 5.3054 |
32 | 312.13 | -34.6340 | 315.33 | -31.4324 |
33 | 250.38 | 3.5419 | 253.12 | 6.2772 |
34 | 3.48 | 13.1968 | 5.37 | 15.0820 |
35 | -15.76 | -10.8463 | -14.41 | -9.4938 |
36 | -35.87 | -1.4357 | -33.95 | 0.4807 |
37 | -222.00 | -22.6389 | -216.90 | -17.5390 |
38 | 35.34 | -6.3166 | 38.17 | -3.4879 |
39 | 26.99 | 1.4645 | 31.05 | 5.5269 |
40 | 127.43 | -17.5503 | 133.39 | -11.5881 |
41 | 280.99 | 7.8590 | 284.44 | 11.3027 |
42 | 314.15 | -1.9313 | 316.21 | 0.1244 |
43 | 9.72 | -22.1327 | 14.34 | -17.5116 |
44 | 2.30 | -1.4506 | 3.07 | -0.6829 |
45 | 59.53 | -6.0197 | 60.11 | -5.4401 |
46 | 16.04 | -20.5847 | 17.14 | -19.4796 |
47 | 58.66 | 9.1489 | 60.10 | 10.5816 |
48 | 82.34 | -13.9904 | 85.55 | -10.7804 |
49 | 83.53 | -9.9705 | 88.13 | -5.3722 |
50 | 58.52 | -4.1001 | 61.41 | -1.2128 |
51 | 94.66 | 6.3612 | 96.43 | 8.1369 |
52 | -34.74 | -22.0426 | -32.59 | -19.8953 |
53 | 28.16 | -19.8227 | 29.81 | -18.1695 |
54 | 4.26 | -12.6882 | 9.12 | -7.8312 |
55 | 426.26 | -7.4018 | 432.24 | -1.4247 |
56 | 248.81 | 0.3513 | 250.80 | 2.3383 |
57 | 59.58 | -5.7139 | 59.99 | -5.3065 |
58 | 16.84 | 3.6159 | 17.71 | 4.4896 |
59 | 49.10 | -0.7158 | 51.44 | 1.6218 |
60 | 289.38 | 7.2595 | 292.42 | 10.2959 |
61 | 88.18 | -8.7589 | 92.06 | -4.8846 |
62 | 1.26 | -0.9532 | 2.50 | 0.2896 |
63 | 318.63 | -12.4678 | 324.46 | -6.6424 |
64 | -52.27 | -6.9127 | -51.56 | -6.2007 |
65 | 173.80 | -11.5620 | 179.07 | -6.2875 |
66 | 7.09 | -0.7868 | 9.18 | 1.3027 |
67 | 125.55 | -8.1709 | 127.18 | -6.5316 |
68 | 106.83 | 3.0854 | 108.15 | 4.3999 |
69 | 213.34 | 12.0925 | 215.71 | 14.4604 |
70 | 62.36 | -0.2385 | 65.93 | 3.3324 |
71 | 82.06 | -13.2538 | 84.26 | -11.0565 |
72 | 125.94 | -22.9961 | 127.13 | -21.8094 |
73 | -50.20 | -12.6922 | -48.85 | -11.3517 |
74 | -11.03 | -28.4164 | -9.78 | -27.1661 |
75 | 34.20 | 1.6428 | 36.80 | 4.2409 |
76 | 61.38 | -4.1141 | 61.81 | -3.6851 |
77 | 93.40 | 1.7586 | 96.09 | 4.4533 |
78 | 209.56 | -15.6813 | 212.53 | -12.7064 |
79 | 142.94 | 3.4075 | 145.05 | 5.5145 |
80 | 23.90 | -13.3220 | 25.45 | -11.7661 |
81 | 90.85 | 4.0238 | 92.20 | 5.3725 |
82 | -124.18 | -3.7443 | -122.57 | -2.1263 |
83 | -186.96 | -17.9133 | -185.06 | -16.0121 |
84 | -20.44 | -2.0976 | -19.71 | -1.3635 |
85 | -127.56 | -9.8386 | -126.62 | -8.9008 |
86 | 2.73 | -3.6327 | 3.25 | -3.1059 |
87 | -80.94 | -26.4800 | -79.21 | -24.7500 |
88 | -436.73 | -41.8471 | -433.83 | -38.9444 |
89 | -226.15 | -25.9728 | -224.21 | -24.0311 |
90 | -108.75 | 0.2449 | -107.91 | 1.0929 |
91 | 23.37 | -14.2901 | 25.70 | -11.9619 |
92 | -11.85 | -4.0050 | -9.09 | -1.2463 |
93 | 31.73 | 14.3221 | 33.59 | 16.1849 |
94 | 38.73 | -5.8955 | 41.06 | -3.5584 |
95 | -377.45 | -35.6311 | -372.91 | -31.0919 |
96 | -95.07 | -7.3209 | -93.29 | -5.5360 |
97 | -136.05 | -4.5882 | -133.30 | -1.8358 |
98 | 173.72 | -7.8837 | 176.40 | -5.2082 |
99 | 62.55 | -5.3211 | 64.40 | -3.4690 |
100 | -103.75 | -4.8959 | -103.24 | -4.3858 |
101 | 15.84 | -4.6170 | 17.67 | -2.7846 |
102 | -14.78 | -4.2482 | -10.76 | -0.2289 |
103 | -170.51 | 1.1857 | -168.56 | 3.1393 |
104 | -226.28 | -18.3770 | -225.29 | -17.3867 |
105 | -108.89 | -1.6065 | -107.10 | 0.1882 |
106 | -106.66 | -5.7421 | -104.43 | -3.5143 |
107 | -105.24 | 19.5512 | -103.43 | 21.3623 |
108 | -138.85 | -12.8932 | -135.93 | -9.9716 |
109 | -1.56 | 6.9138 | -0.64 | 7.8350 |
110 | -199.51 | -12.4927 | -197.56 | -10.5497 |
111 | -371.04 | -8.6845 | -369.36 | -7.0094 |
112 | -394.63 | -34.7930 | -391.86 | -32.0165 |
113 | 19.58 | -25.8821 | 23.33 | -22.1350 |
114 | -146.57 | 0.3287 | -143.54 | 3.3580 |
115 | -79.03 | -11.0881 | -77.35 | -9.4101 |
116 | 271.75 | -3.4012 | 274.78 | -0.3731 |
117 | -27.66 | -2.2070 | -26.16 | -0.6974 |
118 | 34.36 | -18.2048 | 35.56 | -17.0091 |
119 | 255.92 | 14.5555 | 257.89 | 16.5210 |
120 | 44.77 | -0.4001 | 46.67 | 1.4904 |
121 | -66.87 | -7.4249 | -66.11 | -6.6621 |
122 | 161.04 | -31.8266 | 163.42 | -29.4465 |
123 | -116.96 | 8.6093 | -114.62 | 10.9492 |
124 | -338.36 | -26.9772 | -336.93 | -25.5447 |
125 | 46.40 | -16.2225 | 50.53 | -12.0948 |
126 | 49.74 | -10.3129 | 52.00 | -8.0532 |
127 | -71.71 | -7.6079 | -71.42 | -7.3221 |
128 | -72.92 | -10.7368 | -67.44 | -5.2551 |
129 | -620.94 | -50.3251 | -618.60 | -47.9830 |
130 | -228.91 | -36.8035 | -226.94 | -34.8282 |
131 | -99.59 | -3.5931 | -97.66 | -1.6597 |
132 | -51.05 | -13.1405 | -49.38 | -11.4743 |
133 | 123.60 | 15.9551 | 126.25 | 18.6046 |
134 | -85.36 | -3.4176 | -84.88 | -2.9415 |
135 | 51.82 | 12.3121 | 54.98 | 15.4717 |
136 | 29.11 | -20.0629 | 31.22 | -17.9574 |
137 | -9.48 | -3.1298 | -9.03 | -2.6848 |
138 | 45.62 | -1.8469 | 47.47 | -0.0019 |
139 | -270.69 | -3.9957 | -268.18 | -1.4860 |
140 | 8.79 | -16.5952 | 10.73 | -14.6567 |
141 | -127.71 | -12.9099 | -125.58 | -10.7867 |
142 | -109.94 | -23.6756 | -106.65 | -20.3793 |
143 | -192.99 | -0.5769 | -191.11 | 1.3015 |
144 | 178.33 | -0.7321 | 181.60 | 2.5418 |
145 | -229.82 | -55.9348 | -228.05 | -54.1644 |
146 | -67.68 | -12.6711 | -66.24 | -11.2358 |
147 | -73.48 | -5.4272 | -71.98 | -3.9279 |
148 | -314.83 | -55.0532 | -313.24 | -53.4631 |
149 | -126.29 | -9.2949 | -123.90 | -6.8990 |
150 | -136.91 | -17.5404 | -135.03 | -15.6628 |
151 | -239.22 | -14.0112 | -237.86 | -12.6539 |
152 | 53.88 | -5.3020 | 56.06 | -3.1246 |
153 | 289.14 | -12.5128 | 293.73 | -7.9225 |
154 | -350.31 | -37.6503 | -349.07 | -36.4126 |
155 | -97.68 | -25.4489 | -96.29 | -24.0521 |
156 | -95.81 | -18.0191 | -94.21 | -16.4249 |
157 | -258.89 | -18.2107 | -258.14 | -17.4592 |
158 | -196.89 | -32.7640 | -195.25 | -31.1282 |
159 | 183.22 | 2.8244 | 188.61 | 8.2176 |
160 | 136.87 | 9.0451 | 140.72 | 12.9018 |
161 | -67.89 | 11.4689 | -64.44 | 14.9117 |
162 | -71.80 | -7.5502 | -71.55 | -7.3040 |
163 | -66.02 | -23.5361 | -63.01 | -20.5250 |
164 | 49.96 | -2.3282 | 52.60 | 0.3091 |
165 | -166.41 | -29.7762 | -164.05 | -27.4165 |
MD | -8.53 | -6.27 | ||
MAD | 11.73 | 10.76 | ||
RMSD | 15.99 | 14.89 |