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.
TPSSh | TPSSh-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 107.95 | -21.0316 | 109.47 | -19.5082 |
2 | 17.85 | 7.6541 | 20.04 | 9.8386 |
3 | -54.19 | 10.3257 | -51.74 | 12.7757 |
4 | 59.24 | -4.9712 | 63.45 | -0.7668 |
5 | 88.23 | -15.1135 | 90.76 | -12.5795 |
6 | 96.08 | 1.2159 | 98.35 | 3.4870 |
7 | -80.26 | 3.5359 | -79.28 | 4.5170 |
8 | -86.46 | 1.4042 | -85.90 | 1.9594 |
9 | 96.60 | -5.2532 | 99.99 | -1.8606 |
10 | 61.28 | -12.1501 | 62.76 | -10.6741 |
11 | -59.36 | 10.5684 | -57.39 | 12.5335 |
12 | 7.42 | 1.1285 | 7.96 | 1.6665 |
13 | -1.98 | 5.7431 | 0.60 | 8.3281 |
14 | 197.13 | -15.7069 | 198.85 | -13.9948 |
15 | 147.26 | -20.5252 | 150.61 | -17.1733 |
16 | 70.60 | -0.0554 | 71.04 | 0.3822 |
17 | 84.42 | -9.3746 | 87.65 | -6.1408 |
18 | -3.57 | -1.4268 | -2.66 | -0.5147 |
19 | 84.76 | 4.9548 | 87.40 | 7.5874 |
20 | 306.18 | -8.9527 | 308.02 | -7.1116 |
21 | 129.37 | -16.0179 | 132.64 | -12.7426 |
22 | 81.95 | -0.0790 | 84.70 | 2.6771 |
23 | 32.74 | -0.6655 | 33.39 | -0.0196 |
24 | 158.04 | -8.5819 | 161.47 | -5.1464 |
25 | -35.02 | -0.2211 | -32.46 | 2.3370 |
26 | -56.45 | -2.5285 | -54.99 | -1.0715 |
27 | -67.05 | -2.7886 | -66.65 | -2.3938 |
28 | 214.68 | -13.6102 | 217.41 | -10.8858 |
29 | 123.66 | -17.8600 | 128.31 | -13.2122 |
30 | 3.88 | 9.1238 | 5.69 | 10.9264 |
31 | 190.26 | -9.0970 | 192.60 | -6.7568 |
32 | 309.64 | -37.1286 | 312.55 | -34.2168 |
33 | 231.70 | -15.1333 | 234.64 | -12.2028 |
34 | -0.44 | 9.2785 | 1.47 | 11.1858 |
35 | -8.34 | -3.4253 | -7.09 | -2.1681 |
36 | -29.79 | 4.6408 | -27.94 | 6.4908 |
37 | -203.09 | -3.7337 | -198.34 | 1.0167 |
38 | 47.58 | 5.9245 | 50.50 | 8.8440 |
39 | 29.74 | 4.2146 | 33.69 | 8.1647 |
40 | 144.29 | -0.6896 | 150.12 | 5.1452 |
41 | 257.31 | -15.8204 | 260.42 | -12.7112 |
42 | 307.36 | -8.7278 | 309.29 | -6.7923 |
43 | 15.18 | -16.6649 | 19.70 | -12.1537 |
44 | 3.83 | 0.0814 | 4.69 | 0.9432 |
45 | 64.16 | -1.3836 | 64.76 | -0.7895 |
46 | 31.63 | -4.9958 | 32.65 | -3.9750 |
47 | 56.93 | 7.4110 | 58.39 | 8.8772 |
48 | 75.24 | -21.0901 | 78.48 | -17.8440 |
49 | 85.44 | -8.0669 | 89.88 | -3.6220 |
50 | 55.26 | -7.3586 | 58.40 | -4.2226 |
51 | 89.24 | 0.9491 | 91.13 | 2.8375 |
52 | -19.05 | -6.3524 | -16.89 | -4.1939 |
53 | 39.26 | -8.7267 | 40.89 | -7.0936 |
54 | 9.60 | -7.3439 | 14.39 | -2.5621 |
55 | 400.59 | -33.0701 | 406.59 | -27.0745 |
56 | 235.08 | -13.3820 | 237.20 | -11.2530 |
57 | 64.21 | -1.0825 | 64.59 | -0.7115 |
58 | 14.80 | 1.5766 | 15.68 | 2.4549 |
59 | 42.71 | -7.1037 | 45.48 | -4.3318 |
60 | 271.05 | -11.0726 | 274.02 | -8.1065 |
61 | 87.06 | -9.8760 | 90.98 | -5.9587 |
62 | 1.86 | -0.3524 | 3.18 | 0.9714 |
63 | 300.17 | -30.9270 | 305.93 | -25.1648 |
64 | -56.53 | -11.1753 | -55.78 | -10.4226 |
65 | 161.91 | -23.4502 | 167.02 | -18.3392 |
66 | 2.22 | -5.6568 | 4.24 | -3.6411 |
67 | 128.79 | -4.9309 | 130.50 | -3.2125 |
68 | 101.25 | -2.4947 | 102.70 | -1.0474 |
69 | 187.51 | -13.7346 | 190.03 | -11.2140 |
70 | 61.05 | -1.5402 | 64.44 | 1.8439 |
71 | 75.08 | -20.2329 | 77.20 | -18.1140 |
72 | 123.63 | -25.3108 | 124.88 | -24.0526 |
73 | -37.30 | 0.2000 | -35.98 | 1.5231 |
74 | 10.82 | -6.5722 | 12.06 | -5.3340 |
75 | 33.13 | 0.5700 | 35.78 | 3.2198 |
76 | 65.95 | 0.4517 | 66.37 | 0.8782 |
77 | 84.13 | -7.5087 | 86.92 | -4.7181 |
78 | 200.05 | -25.1913 | 203.04 | -22.2009 |
79 | 126.25 | -13.2875 | 128.68 | -10.8614 |
80 | 35.26 | -1.9602 | 36.75 | -0.4714 |
81 | 88.74 | 1.9160 | 90.24 | 3.4114 |
82 | -115.20 | 5.2437 | -113.58 | 6.8583 |
83 | -162.11 | 6.9384 | -160.20 | 8.8510 |
84 | -18.79 | -0.4488 | -18.05 | 0.2944 |
85 | -128.15 | -10.4352 | -127.00 | -9.2849 |
86 | 7.45 | 1.0947 | 8.02 | 1.6627 |
87 | -59.25 | -4.7918 | -57.64 | -3.1771 |
88 | -386.74 | 8.1422 | -383.96 | 10.9307 |
89 | -189.63 | 10.5467 | -187.71 | 12.4643 |
90 | -112.57 | -3.5700 | -111.52 | -2.5252 |
91 | 26.76 | -10.9075 | 29.08 | -8.5864 |
92 | -9.43 | -1.5882 | -6.89 | 0.9487 |
93 | 22.84 | 5.4382 | 24.73 | 7.3238 |
94 | 24.38 | -20.2440 | 26.75 | -17.8729 |
95 | -336.48 | 5.3369 | -332.31 | 9.5027 |
96 | -81.74 | 6.0074 | -80.00 | 7.7511 |
97 | -131.17 | 0.2910 | -128.42 | 3.0399 |
98 | 151.25 | -30.3519 | 154.18 | -27.4297 |
99 | 54.52 | -13.3472 | 56.37 | -11.4966 |
100 | -95.14 | 3.7175 | -94.57 | 4.2837 |
101 | -3.57 | -24.0215 | -1.52 | -21.9754 |
102 | -12.50 | -1.9714 | -8.73 | 1.8044 |
103 | -167.34 | 4.3599 | -165.38 | 6.3181 |
104 | -203.59 | 4.3100 | -202.54 | 5.3567 |
105 | -104.91 | 2.3810 | -103.09 | 4.2020 |
106 | -95.07 | 5.8450 | -92.85 | 8.0625 |
107 | -107.26 | 17.5399 | -105.47 | 19.3247 |
108 | -123.38 | 2.5771 | -120.61 | 5.3493 |
109 | -7.69 | 0.7831 | -6.67 | 1.8077 |
110 | -185.35 | 1.6621 | -183.54 | 3.4764 |
111 | -341.84 | 20.5187 | -340.05 | 22.3024 |
112 | -356.23 | 3.6060 | -353.61 | 6.2335 |
113 | 40.96 | -4.5020 | 44.61 | -0.8610 |
114 | -143.21 | 3.6862 | -140.16 | 6.7357 |
115 | -63.71 | 4.2365 | -61.92 | 6.0272 |
116 | 244.49 | -30.6614 | 247.60 | -27.5575 |
117 | -26.51 | -1.0488 | -24.95 | 0.5114 |
118 | 41.14 | -11.4222 | 42.42 | -10.1487 |
119 | 216.77 | -24.5935 | 218.82 | -22.5500 |
120 | 45.81 | 0.6350 | 47.94 | 2.7674 |
121 | -60.95 | -1.5001 | -60.16 | -0.7149 |
122 | 162.91 | -29.9570 | 165.35 | -27.5172 |
123 | -117.94 | 7.6300 | -115.57 | 9.9962 |
124 | -304.06 | 7.3296 | -302.33 | 9.0502 |
125 | 51.73 | -10.8907 | 55.62 | -7.0042 |
126 | 45.54 | -14.5065 | 47.79 | -12.2641 |
127 | -66.90 | -2.7973 | -66.52 | -2.4164 |
128 | -63.54 | -1.3645 | -58.44 | 3.7451 |
129 | -562.12 | 8.5005 | -559.60 | 11.0118 |
130 | -203.58 | -11.4683 | -201.69 | -9.5860 |
131 | -93.12 | 2.8807 | -91.16 | 4.8396 |
132 | -48.69 | -10.7817 | -47.01 | -9.1058 |
133 | 108.92 | 1.2769 | 111.55 | 3.9061 |
134 | -83.14 | -1.2040 | -82.58 | -0.6390 |
135 | 43.13 | 3.6150 | 46.29 | 6.7833 |
136 | 39.84 | -9.3319 | 42.01 | -7.1614 |
137 | -8.35 | -2.0022 | -7.84 | -1.4880 |
138 | 44.23 | -3.2382 | 46.05 | -1.4178 |
139 | -264.15 | 2.5478 | -261.66 | 5.0313 |
140 | 2.06 | -23.3262 | 4.14 | -21.2524 |
141 | -118.61 | -3.8092 | -116.52 | -1.7193 |
142 | -109.38 | -23.1148 | -106.02 | -19.7547 |
143 | -187.43 | 4.9853 | -185.52 | 6.8959 |
144 | 172.24 | -6.8222 | 175.62 | -3.4378 |
145 | -165.72 | 8.1714 | -164.00 | 9.8936 |
146 | -57.90 | -2.8898 | -56.59 | -1.5881 |
147 | -73.43 | -5.3729 | -71.79 | -3.7368 |
148 | -275.17 | -15.3977 | -273.58 | -13.8050 |
149 | -115.29 | 1.7035 | -112.96 | 4.0366 |
150 | -122.90 | -3.5346 | -121.14 | -1.7699 |
151 | -215.71 | 9.5006 | -214.24 | 10.9714 |
152 | 41.23 | -17.9521 | 43.52 | -15.6712 |
153 | 265.91 | -35.7371 | 270.45 | -31.2018 |
154 | -312.85 | -0.1897 | -311.48 | 1.1742 |
155 | -74.93 | -2.6936 | -73.68 | -1.4423 |
156 | -89.77 | -11.9804 | -88.01 | -10.2225 |
157 | -234.13 | 6.5556 | -233.36 | 7.3236 |
158 | -184.30 | -20.1746 | -182.56 | -18.4353 |
159 | 165.86 | -14.5318 | 171.17 | -9.2169 |
160 | 123.68 | -4.1412 | 127.58 | -0.2388 |
161 | -76.01 | 3.3484 | -72.61 | 6.7437 |
162 | -66.98 | -2.7334 | -66.66 | -2.4140 |
163 | -52.97 | -10.4841 | -50.07 | -7.5833 |
164 | 40.73 | -11.5578 | 43.53 | -8.7609 |
165 | -144.31 | -7.6789 | -141.92 | -5.2944 |
MD | -5.17 | -2.92 | ||
MAD | 8.64 | 8.04 | ||
RMSD | 11.84 | 10.70 |