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The W4-08 subset - Results for PWB6K

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.

PWB6K PWB6K-D3
# Result Res. - Ref. Result Res. - Ref.
1 610.62 3.5964 610.98 3.9623
2 406.13 -4.8357 406.32 -4.6456
3 463.67 -7.2969 463.81 -7.1641
4 709.10 -3.9844 709.42 -3.6564
5 338.35 -5.4022 338.38 -5.3650
6 484.31 -17.7256 484.44 -17.6030
7 477.73 -4.5525 477.88 -4.4013
8 470.59 -4.0364 470.74 -3.8878
9 575.60 -6.7036 575.83 -6.4658
10 250.66 -8.1175 250.69 -8.0946
11 215.94 -8.9157 215.95 -8.9073
12 284.26 -12.2685 284.30 -12.2326
13 428.74 -9.5427 428.89 -9.3869
14 111.50 -23.2239 111.56 -23.1629
15 116.75 -35.6187 116.87 -35.4957
16 412.45 -18.5171 412.60 -18.3709
17 532.86 -3.0339 533.41 -2.4776
18 296.58 6.0009 296.60 6.0200
19 241.88 -18.7356 241.94 -18.6807
20 323.29 -23.6493 323.45 -23.4859
21 328.22 -7.5340 328.27 -7.4783
22 276.16 -4.6193 276.25 -4.5296
23 194.78 -14.0036 194.86 -13.9230
24 159.77 -8.5862 159.90 -8.4575
25 218.97 -15.3813 219.27 -15.0752
26 227.36 2.0920 227.55 2.2769
27 172.65 -4.7106 172.72 -4.6406
28 309.87 -2.7821 310.43 -2.2208
29 276.45 -9.0028 276.56 -8.8904
30 111.89 -16.2311 111.95 -16.1705
31 111.57 -14.8241 111.69 -14.6967
32 90.70 -10.7581 90.77 -10.6879
33 105.56 -3.9307 105.56 -3.9306
34 103.28 -3.9308 103.28 -3.9307
35 135.69 -5.9526 135.69 -5.9525
36 224.72 -8.2480 224.72 -8.2464
37 81.48 -2.7417 81.48 -2.7416
38 189.61 -1.1302 189.62 -1.1186
39 305.53 -2.3367 305.56 -2.3147
40 417.45 -2.9711 417.48 -2.9412
41 258.15 -8.0127 258.18 -7.9815
42 398.52 -6.9980 398.58 -6.9405
43 291.70 -6.3233 291.70 -6.3161
44 107.36 -39.6594 107.36 -39.6593
45 215.38 -13.0962 215.38 -13.0961
46 250.02 -9.7104 250.02 -9.7103
47 166.63 -14.7164 166.63 -14.7162
48 142.46 -10.2890 142.46 -10.2889
49 112.11 -8.7126 112.11 -8.7124
50 43.93 -9.1506 43.93 -9.1498
51 25.06 -13.9800 25.06 -13.9790
52 241.01 -1.2646 241.05 -1.2181
53 86.97 -0.7601 86.97 -0.7597
54 181.63 -2.2830 181.64 -2.2728
55 105.58 -1.9176 105.58 -1.9171
56 120.59 -5.8821 120.59 -5.8817
57 60.20 -5.2482 60.20 -5.2470
58 56.85 -5.9465 56.86 -5.9450
59 111.19 -6.3985 111.19 -6.3973
60 103.56 -0.6917 103.56 -0.6897
61 56.73 -3.0166 56.74 -3.0112
62 2.93 0.2576 3.01 0.3434
63 56.29 -11.1706 56.29 -11.1700
64 81.88 -3.1062 81.88 -3.1059
65 281.25 -0.0438 281.29 0.0026
66 75.07 -30.1684 75.07 -30.1682
67 178.49 -4.0297 178.49 -4.0294
68 81.43 -1.6683 81.43 -1.6682
69 178.29 -4.3048 178.29 -4.3025
70 302.90 -10.5171 302.93 -10.4893
71 144.71 -13.9421 144.73 -13.9154
72 71.61 -1.9632 71.61 -1.9619
73 210.70 -2.4718 210.76 -2.4059
74 157.98 -5.8006 157.98 -5.7994
75 121.21 -1.4060 121.22 -1.3985
76 72.69 -1.2327 72.69 -1.2323
77 322.33 -2.6206 322.52 -2.4302
78 180.55 -12.5022 180.55 -12.5015
79 138.58 -4.1281 138.58 -4.1270
80 163.83 -8.3860 163.83 -8.3853
81 101.42 -4.3989 101.42 -4.3986
82 129.41 -3.3139 129.41 -3.3135
83 301.91 -7.1914 301.97 -7.1319
84 354.89 -5.0411 354.93 -5.0027
85 442.44 -3.6412 442.53 -3.5515
86 559.22 -4.8783 559.37 -4.7260
87 431.45 -7.9872 431.54 -7.9026
88 271.95 -7.4695 271.99 -7.4323
89 365.94 -8.7211 366.02 -8.6435
90 378.32 -11.8207 378.36 -11.7847
91 191.31 -14.5759 191.33 -14.5587
92 210.14 -17.7351 210.17 -17.7107
93 253.24 -17.6070 253.29 -17.5603
94 109.75 -37.6842 109.77 -37.6627
95 165.12 -10.4103 165.14 -10.3933
96 253.75 -15.3376 253.82 -15.2700
97 73.39 -20.3912 73.43 -20.3529
98 157.63 -8.5966 157.66 -8.5673
99 164.85 -0.2809 164.92 -0.2138
MD -8.53 -8.46
MAD 8.77 8.72
RMSD 11.71 11.66