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.
BLYP | BLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 110.27 | -18.7127 | 112.61 | -16.3753 |
2 | 2.22 | -7.9752 | 5.52 | -4.6793 |
3 | -61.20 | 3.3179 | -57.41 | 7.1109 |
4 | 44.53 | -19.6854 | 51.29 | -12.9266 |
5 | 88.65 | -14.6960 | 92.27 | -11.0675 |
6 | 89.76 | -5.0996 | 93.23 | -1.6283 |
7 | -78.63 | 5.1658 | -77.31 | 6.4850 |
8 | -80.99 | 6.8730 | -80.19 | 7.6665 |
9 | 97.51 | -4.3487 | 102.65 | 0.7975 |
10 | 60.22 | -13.2138 | 62.47 | -10.9655 |
11 | -65.53 | 4.4005 | -62.50 | 7.4249 |
12 | 5.02 | -1.2763 | 5.81 | -0.4802 |
13 | -12.66 | -4.9321 | -8.79 | -1.0668 |
14 | 195.35 | -17.4919 | 197.94 | -14.8958 |
15 | 144.27 | -23.5138 | 149.43 | -18.3525 |
16 | 65.38 | -5.2735 | 65.98 | -4.6721 |
17 | 75.65 | -18.1415 | 80.28 | -13.5125 |
18 | -3.91 | -1.7659 | -2.67 | -0.5268 |
19 | 62.04 | -17.7690 | 65.94 | -13.8743 |
20 | 294.73 | -20.3970 | 297.46 | -17.6731 |
21 | 121.06 | -24.3210 | 126.11 | -19.2786 |
22 | 66.84 | -15.1815 | 71.14 | -10.8878 |
23 | 29.03 | -4.3742 | 29.97 | -3.4411 |
24 | 139.06 | -27.5572 | 144.56 | -22.0618 |
25 | -42.40 | -7.6049 | -38.42 | -3.6195 |
26 | -55.68 | -1.7576 | -53.42 | 0.5063 |
27 | -60.53 | 3.7324 | -60.00 | 4.2553 |
28 | 215.45 | -12.8390 | 219.66 | -8.6303 |
29 | 118.93 | -22.5955 | 126.00 | -15.5229 |
30 | 0.40 | 5.6438 | 3.04 | 8.2771 |
31 | 187.62 | -11.7373 | 191.09 | -8.2603 |
32 | 318.28 | -28.4806 | 322.42 | -24.3470 |
33 | 228.51 | -18.3315 | 232.89 | -13.9512 |
34 | -3.20 | 6.5207 | -0.35 | 9.3644 |
35 | -8.23 | -3.3163 | -6.43 | -1.5125 |
36 | -39.56 | -5.1347 | -36.79 | -2.3574 |
37 | -190.65 | 8.7059 | -183.68 | 15.6750 |
38 | 40.14 | -1.5194 | 44.76 | 3.1053 |
39 | 16.95 | -8.5766 | 23.01 | -2.5176 |
40 | 123.00 | -21.9825 | 131.97 | -13.0041 |
41 | 257.58 | -15.5493 | 262.38 | -10.7526 |
42 | 296.60 | -19.4843 | 299.50 | -16.5852 |
43 | 7.49 | -24.3565 | 14.42 | -17.4283 |
44 | 0.93 | -2.8243 | 2.30 | -1.4476 |
45 | 56.33 | -9.2129 | 57.21 | -8.3374 |
46 | 28.32 | -8.3078 | 29.85 | -6.7728 |
47 | 43.27 | -6.2443 | 45.37 | -4.1491 |
48 | 87.43 | -8.8968 | 92.43 | -3.8934 |
49 | 71.60 | -21.9028 | 78.86 | -14.6435 |
50 | 48.02 | -14.6021 | 52.93 | -9.6949 |
51 | 85.94 | -2.3502 | 88.63 | 0.3393 |
52 | -22.97 | -10.2735 | -19.74 | -7.0454 |
53 | 41.14 | -6.8460 | 43.53 | -4.4553 |
54 | -0.23 | -17.1768 | 7.09 | -9.8620 |
55 | 386.13 | -47.5344 | 395.29 | -38.3754 |
56 | 234.06 | -14.3966 | 237.10 | -11.3613 |
57 | 56.63 | -8.6668 | 57.18 | -8.1129 |
58 | 10.93 | -2.2906 | 12.31 | -0.9136 |
59 | 40.03 | -9.7882 | 44.06 | -5.7561 |
60 | 257.93 | -24.1958 | 262.69 | -19.4282 |
61 | 77.60 | -19.3408 | 83.65 | -13.2909 |
62 | -0.13 | -2.3413 | 1.83 | -0.3800 |
63 | 301.45 | -29.6493 | 309.94 | -21.1605 |
64 | -43.67 | 1.6875 | -42.70 | 2.6569 |
65 | 161.46 | -23.8939 | 169.14 | -16.2201 |
66 | 2.24 | -5.6339 | 5.42 | -2.4546 |
67 | 120.45 | -13.2661 | 123.19 | -10.5216 |
68 | 98.32 | -5.4291 | 100.44 | -3.3056 |
69 | 184.35 | -16.8982 | 188.06 | -13.1871 |
70 | 54.78 | -7.8168 | 59.94 | -2.6530 |
71 | 87.72 | -7.5986 | 90.93 | -4.3815 |
72 | 133.78 | -15.1574 | 135.45 | -13.4825 |
73 | -35.70 | 1.8017 | -33.61 | 3.8970 |
74 | 15.01 | -2.3769 | 16.86 | -0.5301 |
75 | 32.39 | -0.1689 | 36.31 | 3.7509 |
76 | 60.99 | -4.5060 | 61.59 | -3.9091 |
77 | 80.85 | -10.7845 | 85.25 | -6.3851 |
78 | 205.54 | -19.7006 | 209.94 | -15.2982 |
79 | 124.74 | -14.7948 | 128.35 | -11.1854 |
80 | 32.94 | -4.2839 | 35.27 | -1.9465 |
81 | 73.60 | -13.2277 | 75.78 | -11.0435 |
82 | -114.84 | 5.6021 | -112.32 | 8.1233 |
83 | -151.73 | 17.3155 | -148.86 | 20.1914 |
84 | -19.93 | -1.5898 | -18.71 | -0.3634 |
85 | -118.66 | -0.9419 | -117.15 | 0.5644 |
86 | 4.98 | -1.3760 | 5.82 | -0.5375 |
87 | -56.39 | -1.9274 | -53.96 | 0.5051 |
88 | -390.95 | 3.9312 | -386.59 | 8.2930 |
89 | -193.32 | 6.8567 | -190.34 | 9.8366 |
90 | -110.42 | -1.4215 | -109.11 | -0.1120 |
91 | 31.51 | -6.1483 | 35.08 | -2.5851 |
92 | -9.73 | -1.8891 | -5.90 | 1.9391 |
93 | 9.05 | -8.3563 | 12.01 | -5.3983 |
94 | 23.11 | -21.5070 | 26.67 | -17.9538 |
95 | -340.94 | 0.8784 | -334.59 | 7.2245 |
96 | -95.43 | -7.6854 | -92.67 | -4.9228 |
97 | -136.55 | -5.0915 | -132.14 | -0.6817 |
98 | 149.77 | -31.8323 | 154.20 | -27.4059 |
99 | 52.49 | -15.3741 | 55.31 | -12.5532 |
100 | -88.38 | 10.4730 | -87.55 | 11.3037 |
101 | 1.10 | -19.3533 | 4.10 | -16.3572 |
102 | -16.52 | -5.9900 | -10.70 | -0.1679 |
103 | -163.06 | 8.6321 | -160.06 | 11.6322 |
104 | -193.25 | 14.6519 | -191.69 | 16.2066 |
105 | -101.38 | 5.9074 | -98.50 | 8.7913 |
106 | -99.30 | 1.6194 | -95.99 | 4.9274 |
107 | -116.78 | 8.0180 | -113.97 | 10.8305 |
108 | -142.53 | -16.5652 | -138.11 | -12.1461 |
109 | -11.72 | -3.2436 | -10.11 | -1.6387 |
110 | -181.96 | 5.0519 | -179.25 | 7.7643 |
111 | -341.86 | 20.4934 | -339.09 | 23.2670 |
112 | -357.08 | 2.7621 | -352.99 | 6.8474 |
113 | 44.48 | -0.9854 | 49.87 | 4.4069 |
114 | -131.85 | 15.0453 | -127.31 | 19.5888 |
115 | -58.80 | 9.1385 | -56.11 | 11.8303 |
116 | 235.27 | -39.8874 | 240.02 | -35.1373 |
117 | -22.27 | 3.1867 | -19.93 | 5.5246 |
118 | 43.44 | -9.1237 | 45.36 | -7.2075 |
119 | 210.07 | -31.3016 | 213.22 | -28.1446 |
120 | 38.05 | -7.1277 | 41.21 | -3.9606 |
121 | -57.20 | 2.2540 | -56.01 | 3.4412 |
122 | 158.22 | -34.6488 | 162.01 | -30.8586 |
123 | -124.78 | 0.7883 | -120.89 | 4.6830 |
124 | -292.99 | 18.3925 | -290.55 | 20.8373 |
125 | 48.48 | -14.1410 | 54.33 | -8.2927 |
126 | 46.02 | -14.0288 | 49.58 | -10.4645 |
127 | -60.41 | 3.6913 | -59.91 | 4.1943 |
128 | -68.09 | -5.9065 | -60.43 | 1.7544 |
129 | -529.09 | 41.5273 | -525.28 | 45.3381 |
130 | -199.67 | -7.5622 | -196.87 | -4.7676 |
131 | -97.90 | -1.9023 | -94.87 | 1.1327 |
132 | -40.92 | -3.0097 | -38.43 | -0.5222 |
133 | 88.94 | -18.7034 | 93.12 | -14.5264 |
134 | -75.69 | 6.2519 | -74.89 | 7.0512 |
135 | 23.37 | -16.1370 | 28.11 | -11.3977 |
136 | 41.53 | -7.6420 | 44.79 | -4.3896 |
137 | -8.59 | -2.2417 | -7.84 | -1.4936 |
138 | 39.31 | -8.1644 | 42.09 | -5.3772 |
139 | -249.32 | 17.3756 | -245.32 | 21.3775 |
140 | 17.06 | -8.3268 | 20.15 | -5.2363 |
141 | -123.94 | -9.1475 | -120.66 | -5.8600 |
142 | -97.28 | -11.0092 | -92.11 | -5.8458 |
143 | -186.04 | 6.3782 | -182.97 | 9.4450 |
144 | 156.13 | -22.9291 | 161.23 | -17.8334 |
145 | -187.34 | -13.4537 | -184.73 | -10.8388 |
146 | -54.95 | 0.0567 | -53.04 | 1.9654 |
147 | -62.27 | 5.7848 | -59.96 | 8.0995 |
148 | -263.05 | -3.2736 | -260.74 | -0.9617 |
149 | -124.07 | -7.0758 | -120.46 | -3.4605 |
150 | -112.00 | 7.3622 | -109.30 | 10.0673 |
151 | -216.04 | 9.1725 | -213.94 | 11.2705 |
152 | 46.32 | -12.8659 | 49.88 | -9.3116 |
153 | 262.15 | -39.4972 | 269.24 | -32.4129 |
154 | -295.84 | 16.8180 | -293.84 | 18.8123 |
155 | -69.16 | 3.0688 | -67.40 | 4.8370 |
156 | -77.57 | 0.2156 | -75.19 | 2.6027 |
157 | -229.65 | 11.0270 | -228.44 | 12.2420 |
158 | -160.14 | 3.9834 | -157.46 | 6.6624 |
159 | 152.11 | -28.2850 | 160.09 | -20.3000 |
160 | 108.86 | -18.9628 | 114.94 | -12.8769 |
161 | -78.00 | 1.3520 | -72.92 | 6.4356 |
162 | -60.37 | 3.8738 | -59.99 | 4.2560 |
163 | -63.64 | -21.1523 | -59.18 | -16.6979 |
164 | 43.82 | -8.4706 | 48.16 | -4.1272 |
165 | -129.71 | 6.9237 | -126.02 | 10.6075 |
MD | -6.82 | -3.39 | ||
MAD | 11.11 | 9.43 | ||
RMSD | 14.40 | 12.33 |