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.
TPSS | TPSS-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 104.45 | -24.5335 | 106.11 | -22.8747 |
2 | 12.74 | 2.5393 | 14.98 | 4.7827 |
3 | -46.91 | 17.6059 | -44.46 | 20.0599 |
4 | 57.17 | -7.0454 | 61.43 | -2.7894 |
5 | 83.71 | -19.6331 | 86.24 | -17.1017 |
6 | 98.15 | 3.2878 | 100.49 | 5.6230 |
7 | -79.74 | 4.0550 | -78.65 | 5.1380 |
8 | -82.87 | 4.9911 | -82.29 | 5.5741 |
9 | 98.15 | -3.7084 | 101.46 | -0.3932 |
10 | 61.42 | -12.0134 | 62.92 | -10.5108 |
11 | -57.64 | 12.2869 | -55.59 | 14.3334 |
12 | 7.62 | 1.3264 | 8.18 | 1.8867 |
13 | -4.61 | 3.1193 | -1.95 | 5.7735 |
14 | 194.58 | -18.2611 | 196.34 | -16.4973 |
15 | 143.26 | -24.5211 | 146.66 | -21.1250 |
16 | 70.57 | -0.0811 | 71.01 | 0.3591 |
17 | 84.02 | -9.7770 | 87.33 | -6.4657 |
18 | -2.80 | -0.6556 | -1.87 | 0.2684 |
19 | 82.35 | 2.5357 | 84.97 | 5.1593 |
20 | 303.39 | -11.7361 | 305.21 | -9.9202 |
21 | 130.01 | -15.3741 | 133.29 | -12.0948 |
22 | 78.24 | -3.7865 | 81.10 | -0.9211 |
23 | 33.08 | -0.3273 | 33.74 | 0.3368 |
24 | 156.30 | -10.3204 | 159.79 | -6.8325 |
25 | -39.38 | -4.5783 | -36.74 | -1.9449 |
26 | -57.16 | -3.2397 | -55.67 | -1.7453 |
27 | -64.90 | -0.6450 | -64.49 | -0.2284 |
28 | 210.63 | -17.6624 | 213.43 | -14.8643 |
29 | 119.98 | -21.5407 | 124.55 | -16.9706 |
30 | 2.35 | 7.5933 | 4.16 | 9.3942 |
31 | 187.63 | -11.7258 | 190.03 | -9.3232 |
32 | 311.33 | -35.4353 | 314.09 | -32.6734 |
33 | 227.17 | -19.6649 | 230.23 | -16.6098 |
34 | -0.30 | 9.4184 | 1.64 | 11.3572 |
35 | -6.45 | -1.5372 | -5.24 | -0.3223 |
36 | -28.82 | 5.6060 | -26.97 | 7.4567 |
37 | -197.08 | 2.2798 | -192.46 | 6.9016 |
38 | 49.30 | 7.6416 | 52.35 | 10.6951 |
39 | 28.45 | 2.9255 | 32.43 | 6.9046 |
40 | 144.51 | -0.4719 | 150.39 | 5.4164 |
41 | 252.69 | -20.4450 | 255.72 | -17.4179 |
42 | 304.62 | -11.4630 | 306.53 | -9.5564 |
43 | 15.27 | -16.5750 | 19.83 | -12.0230 |
44 | 3.84 | 0.0839 | 4.77 | 1.0196 |
45 | 63.71 | -1.8319 | 64.32 | -1.2277 |
46 | 33.22 | -3.4013 | 34.22 | -2.4020 |
47 | 54.74 | 5.2241 | 56.22 | 6.7002 |
48 | 76.40 | -19.9234 | 79.74 | -16.5872 |
49 | 83.50 | -10.0019 | 88.06 | -5.4401 |
50 | 53.38 | -9.2383 | 56.73 | -5.8956 |
51 | 88.97 | 0.6744 | 90.90 | 2.6078 |
52 | -16.64 | -3.9470 | -14.46 | -1.7634 |
53 | 42.32 | -5.6675 | 43.95 | -4.0332 |
54 | 7.70 | -9.2473 | 12.52 | -4.4246 |
55 | 393.33 | -40.3389 | 399.44 | -34.2246 |
56 | 232.87 | -15.5877 | 235.05 | -13.4085 |
57 | 63.80 | -1.4982 | 64.16 | -1.1359 |
58 | 13.60 | 0.3796 | 14.50 | 1.2830 |
59 | 40.81 | -9.0032 | 43.77 | -6.0452 |
60 | 264.20 | -17.9223 | 267.23 | -14.8871 |
61 | 85.17 | -11.7688 | 89.19 | -7.7488 |
62 | 1.83 | -0.3837 | 3.19 | 0.9844 |
63 | 296.55 | -34.5465 | 302.33 | -28.7668 |
64 | -56.08 | -10.7249 | -55.34 | -9.9815 |
65 | 159.72 | -25.6378 | 164.81 | -20.5450 |
66 | 0.14 | -7.7368 | 2.18 | -5.6942 |
67 | 127.75 | -5.9655 | 129.57 | -4.1462 |
68 | 99.03 | -4.7188 | 100.54 | -3.2071 |
69 | 180.22 | -21.0260 | 182.81 | -18.4423 |
70 | 60.52 | -2.0743 | 63.87 | 1.2787 |
71 | 76.27 | -19.0424 | 78.40 | -16.9124 |
72 | 125.48 | -23.4542 | 126.75 | -22.1907 |
73 | -34.56 | 2.9436 | -33.20 | 4.3012 |
74 | 14.70 | -2.6949 | 15.95 | -1.4449 |
75 | 33.74 | 1.1824 | 36.43 | 3.8704 |
76 | 66.03 | 0.5309 | 66.45 | 0.9530 |
77 | 80.23 | -11.4031 | 83.15 | -8.4856 |
78 | 198.85 | -26.3881 | 201.85 | -23.3840 |
79 | 122.15 | -17.3872 | 124.75 | -14.7879 |
80 | 37.14 | -0.0833 | 38.64 | 1.4182 |
81 | 86.17 | -0.6524 | 87.74 | 0.9143 |
82 | -112.42 | 8.0181 | -110.77 | 9.6714 |
83 | -152.94 | 16.1044 | -151.00 | 18.0449 |
84 | -18.51 | -0.1695 | -17.74 | 0.6076 |
85 | -125.07 | -7.3566 | -123.86 | -6.1431 |
86 | 7.64 | 1.2850 | 8.23 | 1.8753 |
87 | -54.65 | -0.1868 | -53.06 | 1.4015 |
88 | -376.08 | 18.8024 | -373.28 | 21.6052 |
89 | -182.18 | 18.0038 | -180.23 | 19.9457 |
90 | -112.92 | -3.9162 | -111.83 | -2.8275 |
91 | 29.51 | -8.1554 | 31.87 | -5.7889 |
92 | -8.83 | -0.9829 | -6.35 | 1.4897 |
93 | 18.94 | 1.5384 | 20.89 | 3.4833 |
94 | 20.74 | -23.8773 | 23.15 | -21.4682 |
95 | -326.86 | 14.9559 | -322.78 | 19.0358 |
96 | -80.90 | 6.8477 | -79.13 | 8.6172 |
97 | -130.42 | 1.0413 | -127.58 | 3.8817 |
98 | 145.53 | -36.0744 | 148.60 | -33.0067 |
99 | 52.64 | -15.2284 | 54.52 | -13.3472 |
100 | -91.72 | 7.1310 | -91.13 | 7.7266 |
101 | -7.41 | -27.8651 | -5.26 | -25.7148 |
102 | -12.09 | -1.5575 | -8.34 | 2.1946 |
103 | -164.68 | 7.0184 | -162.68 | 9.0130 |
104 | -196.10 | 11.8003 | -195.01 | 12.8865 |
105 | -103.15 | 4.1365 | -101.27 | 6.0213 |
106 | -92.10 | 8.8134 | -89.87 | 11.0509 |
107 | -109.48 | 15.3188 | -107.65 | 17.1416 |
108 | -123.17 | 2.7926 | -120.38 | 5.5838 |
109 | -10.20 | -1.7283 | -9.11 | -0.6365 |
110 | -180.67 | 6.3396 | -178.89 | 8.1184 |
111 | -334.52 | 27.8376 | -332.64 | 29.7123 |
112 | -345.48 | 14.3644 | -342.86 | 16.9803 |
113 | 48.10 | 2.6320 | 51.72 | 6.2494 |
114 | -140.87 | 6.0293 | -137.80 | 9.1031 |
115 | -59.39 | 8.5556 | -57.53 | 10.4182 |
116 | 238.52 | -36.6331 | 241.72 | -33.4347 |
117 | -24.36 | 1.0929 | -22.76 | 2.6988 |
118 | 43.79 | -8.7791 | 45.11 | -7.4576 |
119 | 206.22 | -35.1467 | 208.36 | -33.0100 |
120 | 45.03 | -0.1417 | 47.29 | 2.1126 |
121 | -58.56 | 0.8920 | -57.75 | 1.6995 |
122 | 163.31 | -29.5518 | 165.84 | -27.0258 |
123 | -119.77 | 5.7998 | -117.29 | 8.2768 |
124 | -294.46 | 16.9234 | -292.63 | 18.7558 |
125 | 53.72 | -8.8984 | 57.56 | -5.0622 |
126 | 44.74 | -15.3118 | 47.04 | -13.0065 |
127 | -64.76 | -0.6633 | -64.35 | -0.2487 |
128 | -61.33 | 0.8483 | -56.33 | 5.8536 |
129 | -540.57 | 30.0502 | -537.95 | 32.6699 |
130 | -198.26 | -6.1573 | -196.41 | -4.3078 |
131 | -91.39 | 4.6145 | -89.37 | 6.6247 |
132 | -47.16 | -9.2469 | -45.46 | -7.5482 |
133 | 102.34 | -5.3100 | 105.04 | -2.6092 |
134 | -81.40 | 0.5333 | -80.80 | 1.1359 |
135 | 37.99 | -1.5154 | 41.19 | 1.6820 |
136 | 42.85 | -6.3255 | 45.07 | -4.1046 |
137 | -8.15 | -1.8053 | -7.61 | -1.2614 |
138 | 43.11 | -4.3615 | 44.95 | -2.5151 |
139 | -258.94 | 7.7560 | -256.37 | 10.3255 |
140 | 2.62 | -22.7653 | 4.78 | -20.6098 |
141 | -117.98 | -3.1869 | -115.85 | -1.0553 |
142 | -106.33 | -20.0629 | -102.87 | -16.6051 |
143 | -185.16 | 7.2566 | -183.17 | 9.2444 |
144 | 168.10 | -10.9639 | 171.58 | -7.4808 |
145 | -156.97 | 16.9169 | -155.26 | 18.6324 |
146 | -54.91 | 0.0956 | -53.67 | 1.3394 |
147 | -70.95 | -2.8900 | -69.26 | -1.2026 |
148 | -265.23 | -5.4596 | -263.63 | -3.8600 |
149 | -114.26 | 2.7347 | -111.90 | 5.0924 |
150 | -118.02 | 1.3488 | -116.28 | 3.0893 |
151 | -210.20 | 15.0121 | -208.68 | 16.5234 |
152 | 39.13 | -20.0541 | 41.52 | -17.6672 |
153 | 260.17 | -41.4790 | 264.81 | -36.8384 |
154 | -301.05 | 11.6051 | -299.62 | 13.0397 |
155 | -68.89 | 3.3458 | -67.72 | 4.5158 |
156 | -88.12 | -10.3338 | -86.32 | -8.5291 |
157 | -227.47 | 13.2087 | -226.68 | 14.0058 |
158 | -177.40 | -13.2763 | -175.57 | -11.4453 |
159 | 160.82 | -19.5737 | 166.15 | -14.2448 |
160 | 118.48 | -9.3437 | 122.50 | -5.3152 |
161 | -78.28 | 1.0727 | -74.87 | 4.4872 |
162 | -64.84 | -0.5874 | -64.50 | -0.2503 |
163 | -51.19 | -8.7095 | -48.30 | -5.8158 |
164 | 39.39 | -12.8935 | 42.32 | -9.9662 |
165 | -135.37 | 1.2580 | -132.92 | 3.7067 |
MD | -4.54 | -2.24 | ||
MAD | 9.99 | 9.51 | ||
RMSD | 13.74 | 12.78 |