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The MB08-165 subset - Results for TPSS

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