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The W4-08 subset - Results for TPSSh

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.
1 622.19 15.1708 623.12 16.1020
2 406.73 -4.2442 407.18 -3.7950
3 459.57 -11.4017 459.88 -11.0901
4 718.22 5.1397 719.11 6.0274
5 347.46 3.7055 347.54 3.7929
6 494.02 -8.0207 494.36 -7.6772
7 487.46 5.1795 487.87 5.5877
8 481.64 7.0067 482.01 7.3831
9 584.95 2.6457 585.57 3.2670
10 255.20 -3.5784 255.26 -3.5249
11 226.80 1.9351 226.81 1.9547
12 295.58 -0.9476 295.68 -0.8498
13 438.93 0.6546 439.33 1.0508
14 136.88 2.1648 137.03 2.3079
15 157.12 4.7526 157.44 5.0727
16 413.60 -17.3709 414.02 -16.9523
17 549.34 13.4521 550.74 14.8451
18 292.60 2.0184 292.64 2.0623
19 248.99 -11.6262 249.12 -11.4974
20 331.96 -14.9846 332.34 -14.6009
21 331.63 -4.1173 331.76 -3.9880
22 279.81 -0.9679 280.02 -0.7611
23 202.60 -6.1753 202.79 -5.9874
24 166.09 -2.2659 166.39 -1.9682
25 231.41 -2.9402 232.12 -2.2341
26 224.79 -0.4752 225.25 -0.0246
27 176.51 -0.8451 176.68 -0.6837
28 303.85 -8.7997 305.21 -7.4362
29 280.87 -4.5781 281.13 -4.3166
30 127.65 -0.4667 127.80 -0.3242
31 127.75 1.3645 128.05 1.6628
32 99.45 -2.0097 99.61 -1.8479
33 111.93 2.4375 111.93 2.4376
34 105.43 -1.7833 105.43 -1.7831
35 137.27 -4.3672 137.27 -4.3670
36 226.46 -6.5079 226.47 -6.5043
37 86.48 2.2626 86.48 2.2628
38 198.48 7.7428 198.51 7.7703
39 313.88 6.0111 313.93 6.0632
40 424.83 4.4059 424.90 4.4765
41 262.84 -3.3180 262.92 -3.2449
42 402.38 -3.1434 402.53 -2.9884
43 297.90 -0.1227 297.91 -0.1057
44 120.34 -26.6821 120.34 -26.6819
45 221.47 -7.0110 221.47 -7.0109
46 250.03 -9.6968 250.03 -9.6965
47 176.57 -4.7815 176.57 -4.7812
48 149.89 -2.8551 149.90 -2.8547
49 120.31 -0.5055 120.31 -0.5050
50 55.76 2.6830 55.76 2.6848
51 39.09 0.0487 39.09 0.0512
52 248.35 6.0752 248.46 6.1856
53 89.06 1.3286 89.06 1.3295
54 184.49 0.5781 184.51 0.6020
55 106.50 -0.9972 106.50 -0.9961
56 125.42 -1.0450 125.43 -1.0440
57 66.89 1.4364 66.89 1.4393
58 62.56 -0.2416 62.56 -0.2381
59 112.63 -4.9606 112.63 -4.9577
60 105.95 1.7049 105.96 1.7096
61 58.83 -0.9245 58.84 -0.9120
62 6.76 4.0936 6.96 4.2906
63 63.88 -3.5835 63.88 -3.5822
64 84.07 -0.9171 84.07 -0.9165
65 288.64 7.3471 288.75 7.4572
66 88.47 -16.7746 88.47 -16.7740
67 176.83 -5.6943 176.83 -5.6937
68 88.84 5.7399 88.84 5.7400
69 186.07 3.4844 186.08 3.4898
70 308.79 -4.6338 308.85 -4.5684
71 155.78 -2.8746 155.84 -2.8125
72 73.89 0.3219 73.89 0.3248
73 220.56 7.3885 220.76 7.5926
74 156.40 -7.3811 156.40 -7.3782
75 118.22 -4.3957 118.24 -4.3786
76 76.11 2.1941 76.12 2.1951
77 334.12 9.1666 334.59 9.6381
78 182.60 -10.4538 182.60 -10.4522
79 139.90 -2.8138 139.90 -2.8113
80 165.71 -6.5064 165.72 -6.5045
81 71.09 -34.7275 71.09 -34.7266
82 133.79 1.0746 133.80 1.0755
83 303.08 -6.0169 303.24 -5.8606
84 358.59 -1.3391 358.68 -1.2491
85 450.54 4.4585 450.79 4.7058
86 566.32 2.2155 566.73 2.6323
87 440.17 0.7271 440.39 0.9478
88 278.21 -1.2102 278.30 -1.1235
89 371.99 -2.6741 372.17 -2.4927
90 381.55 -8.5870 381.64 -8.5029
91 201.47 -4.4236 201.51 -4.3835
92 228.44 0.5591 228.50 0.6159
93 270.23 -0.6185 270.34 -0.5097
94 139.15 -8.2841 139.20 -8.2340
95 174.36 -1.1715 174.40 -1.1319
96 262.18 -6.9127 262.34 -6.7513
97 95.47 1.6851 95.55 1.7747
98 162.28 -3.9467 162.35 -3.8787
99 167.58 2.4530 167.74 2.6098
MD -1.78 -1.61
MAD 4.90 4.91
RMSD 7.23 7.25