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.
B2GPPLYP | B2GPPLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 609.64 | 2.6161 | 610.14 | 3.1191 |
2 | 412.32 | 1.3547 | 412.59 | 1.6173 |
3 | 471.31 | 0.3356 | 471.49 | 0.5190 |
4 | 711.99 | -1.0934 | 712.44 | -0.6414 |
5 | 343.37 | -0.3794 | 343.42 | -0.3280 |
6 | 505.30 | 3.2599 | 505.47 | 3.4286 |
7 | 483.27 | 0.9880 | 483.48 | 1.1963 |
8 | 475.06 | 0.4276 | 475.26 | 0.6327 |
9 | 581.65 | -0.6457 | 581.98 | -0.3178 |
10 | 255.97 | -2.8052 | 256.01 | -2.7735 |
11 | 225.26 | 0.3955 | 225.27 | 0.4070 |
12 | 294.86 | -1.6665 | 294.91 | -1.6170 |
13 | 437.70 | -0.5809 | 437.91 | -0.3659 |
14 | 118.51 | -16.2135 | 118.59 | -16.1291 |
15 | 141.02 | -11.3451 | 141.19 | -11.1754 |
16 | 424.74 | -6.2278 | 424.94 | -6.0264 |
17 | 530.83 | -5.0603 | 531.58 | -4.3092 |
18 | 286.46 | -4.1198 | 286.49 | -4.0934 |
19 | 255.75 | -4.8729 | 255.82 | -4.7972 |
20 | 339.79 | -7.1505 | 340.02 | -6.9248 |
21 | 336.33 | 0.5767 | 336.40 | 0.6536 |
22 | 280.83 | 0.0452 | 280.95 | 0.1692 |
23 | 203.61 | -5.1740 | 203.72 | -5.0626 |
24 | 162.57 | -5.7914 | 162.75 | -5.6135 |
25 | 227.69 | -6.6624 | 228.11 | -6.2395 |
26 | 227.22 | 1.9495 | 227.47 | 2.2048 |
27 | 173.17 | -4.1937 | 173.26 | -4.0970 |
28 | 307.68 | -4.9707 | 308.45 | -4.1957 |
29 | 285.62 | 0.1726 | 285.78 | 0.3278 |
30 | 124.75 | -3.3657 | 124.84 | -3.2821 |
31 | 118.34 | -8.0454 | 118.52 | -7.8694 |
32 | 96.12 | -5.3448 | 96.21 | -5.2478 |
33 | 107.31 | -2.1778 | 107.31 | -2.1778 |
34 | 106.19 | -1.0194 | 106.19 | -1.0193 |
35 | 139.59 | -2.0519 | 139.59 | -2.0517 |
36 | 230.39 | -2.5826 | 230.39 | -2.5805 |
37 | 83.21 | -1.0074 | 83.21 | -1.0073 |
38 | 191.07 | 0.3349 | 191.09 | 0.3509 |
39 | 308.26 | 0.3910 | 308.29 | 0.4215 |
40 | 419.73 | -0.6916 | 419.77 | -0.6504 |
41 | 263.29 | -2.8716 | 263.33 | -2.8285 |
42 | 405.42 | -0.1000 | 405.50 | -0.0210 |
43 | 297.42 | -0.5990 | 297.43 | -0.5890 |
44 | 133.26 | -13.7649 | 133.26 | -13.7648 |
45 | 228.39 | -0.0895 | 228.39 | -0.0894 |
46 | 258.11 | -1.6162 | 258.11 | -1.6160 |
47 | 177.55 | -3.8027 | 177.55 | -3.8025 |
48 | 152.25 | -0.5026 | 152.25 | -0.5024 |
49 | 120.43 | -0.3925 | 120.43 | -0.3922 |
50 | 49.43 | -3.6505 | 49.43 | -3.6494 |
51 | 33.11 | -5.9253 | 33.12 | -5.9238 |
52 | 240.44 | -1.8251 | 240.51 | -1.7608 |
53 | 86.80 | -0.9321 | 86.80 | -0.9316 |
54 | 181.23 | -2.6837 | 181.24 | -2.6697 |
55 | 105.75 | -1.7535 | 105.75 | -1.7529 |
56 | 125.73 | -0.7360 | 125.73 | -0.7354 |
57 | 61.80 | -3.6520 | 61.80 | -3.6502 |
58 | 59.60 | -3.2037 | 59.60 | -3.2016 |
59 | 115.31 | -2.2849 | 115.31 | -2.2831 |
60 | 102.61 | -1.6353 | 102.62 | -1.6325 |
61 | 55.81 | -3.9353 | 55.82 | -3.9278 |
62 | 1.70 | -0.9690 | 1.82 | -0.8505 |
63 | 60.48 | -6.9785 | 60.48 | -6.9778 |
64 | 83.17 | -1.8233 | 83.17 | -1.8230 |
65 | 283.75 | 2.4557 | 283.81 | 2.5198 |
66 | 100.59 | -4.6498 | 100.59 | -4.6495 |
67 | 182.03 | -0.4921 | 182.03 | -0.4917 |
68 | 83.91 | 0.8066 | 83.91 | 0.8066 |
69 | 182.96 | 0.3695 | 182.96 | 0.3726 |
70 | 313.71 | 0.2859 | 313.74 | 0.3243 |
71 | 153.51 | -5.1407 | 153.55 | -5.1039 |
72 | 72.03 | -1.5403 | 72.03 | -1.5387 |
73 | 211.63 | -1.5400 | 211.72 | -1.4492 |
74 | 161.85 | -1.9329 | 161.85 | -1.9312 |
75 | 120.63 | -1.9936 | 120.64 | -1.9832 |
76 | 73.00 | -0.9218 | 73.00 | -0.9213 |
77 | 322.64 | -2.3056 | 322.91 | -2.0427 |
78 | 191.01 | -2.0382 | 191.01 | -2.0372 |
79 | 141.87 | -0.8364 | 141.88 | -0.8350 |
80 | 169.00 | -3.2172 | 169.00 | -3.2161 |
81 | 72.08 | -33.7369 | 72.08 | -33.7364 |
82 | 132.47 | -0.2507 | 132.47 | -0.2501 |
83 | 310.72 | 1.6247 | 310.81 | 1.7068 |
84 | 358.20 | -1.7340 | 358.25 | -1.6810 |
85 | 445.51 | -0.5659 | 445.64 | -0.4425 |
86 | 563.26 | -0.8391 | 563.47 | -0.6293 |
87 | 438.89 | -0.5476 | 439.01 | -0.4310 |
88 | 279.71 | 0.2928 | 279.76 | 0.3441 |
89 | 373.37 | -1.2932 | 373.47 | -1.1861 |
90 | 390.65 | 0.5104 | 390.70 | 0.5601 |
91 | 202.33 | -3.5636 | 202.35 | -3.5398 |
92 | 228.26 | 0.3751 | 228.29 | 0.4087 |
93 | 273.25 | 2.3996 | 273.31 | 2.4641 |
94 | 140.13 | -7.2970 | 140.16 | -7.2674 |
95 | 171.94 | -3.5913 | 171.96 | -3.5678 |
96 | 263.89 | -5.1961 | 263.99 | -5.1028 |
97 | 86.12 | -7.6583 | 86.17 | -7.6054 |
98 | 162.32 | -3.9085 | 162.36 | -3.8680 |
99 | 162.10 | -3.0277 | 162.20 | -2.9350 |
MD | -2.61 | -2.52 | ||
MAD | 3.06 | 3.02 | ||
RMSD | 5.19 | 5.15 |