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The W4-08 subset - Results for B1B95

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.

B1B95 B1B95-D3
# Result Res. - Ref. Result Res. - Ref.
1 607.98 0.9563 609.21 2.1861
2 409.26 -1.7130 409.90 -1.0680
3 468.45 -2.5168 468.90 -2.0662
4 709.80 -3.2832 710.90 -2.1764
5 344.15 0.3961 344.27 0.5222
6 501.46 -0.5798 501.87 -0.1675
7 481.98 -0.3018 482.49 0.2084
8 473.99 -0.6449 474.49 -0.1418
9 579.22 -3.0827 580.02 -2.2788
10 259.61 0.8283 259.69 0.9059
11 226.11 1.2462 226.13 1.2746
12 294.35 -2.1751 294.48 -2.0539
13 435.77 -2.5074 436.30 -1.9798
14 133.58 -1.1392 133.79 -0.9320
15 149.64 -2.7325 150.05 -2.3165
16 417.12 -13.8512 417.61 -13.3580
17 528.82 -7.0714 530.64 -5.2484
18 305.05 14.4677 305.11 14.5325
19 257.33 -3.2865 257.52 -3.1004
20 343.35 -3.5893 343.91 -3.0349
21 339.99 4.2394 340.18 4.4284
22 286.08 5.2952 286.38 5.5997
23 208.66 -0.1212 208.93 0.1524
24 170.91 2.5504 171.35 2.9874
25 235.89 1.5418 236.93 2.5807
26 225.87 0.6032 226.50 1.2301
27 179.53 2.1681 179.77 2.4057
28 306.94 -5.7099 308.84 -3.8068
29 286.38 0.9284 286.76 1.3097
30 130.32 2.1955 130.52 2.4010
31 127.46 1.0688 127.89 1.5011
32 101.31 -0.1516 101.55 0.0866
33 106.87 -2.6249 106.87 -2.6249
34 105.69 -1.5156 105.69 -1.5153
35 139.08 -2.5621 139.08 -2.5618
36 229.14 -3.8274 229.15 -3.8222
37 82.22 -1.9965 82.22 -1.9961
38 190.04 -0.6967 190.08 -0.6573
39 305.97 -1.9010 306.04 -1.8263
40 418.23 -2.1882 418.33 -2.0869
41 263.57 -2.5864 263.68 -2.4805
42 403.58 -1.9438 403.77 -1.7515
43 295.27 -2.7470 295.30 -2.7225
44 121.73 -25.2906 121.73 -25.2903
45 225.41 -3.0674 225.41 -3.0672
46 257.50 -2.2347 257.50 -2.2342
47 177.21 -4.1417 177.21 -4.1413
48 153.36 0.6097 153.36 0.6103
49 124.57 3.7517 124.57 3.7524
50 54.42 1.3394 54.42 1.3422
51 36.51 -2.5335 36.51 -2.5299
52 241.77 -0.5021 241.93 -0.3443
53 87.79 0.0573 87.79 0.0585
54 183.09 -0.8228 183.12 -0.7885
55 106.72 -0.7766 106.72 -0.7750
56 128.87 2.4009 128.87 2.4025
57 68.07 2.6183 68.07 2.6225
58 63.29 0.4860 63.29 0.4912
59 117.09 -0.5005 117.09 -0.4962
60 108.76 4.5119 108.77 4.5188
61 60.36 0.6054 60.37 0.6238
62 3.97 1.2998 4.26 1.5909
63 62.74 -4.7200 62.74 -4.7182
64 81.96 -3.0309 81.96 -3.0299
65 279.71 -1.5829 279.86 -1.4256
66 88.66 -16.5810 88.66 -16.5800
67 181.32 -1.2045 181.32 -1.2036
68 83.02 -0.0756 83.02 -0.0753
69 180.98 -1.6096 180.99 -1.6019
70 310.90 -2.5178 311.00 -2.4235
71 155.88 -2.7731 155.97 -2.6826
72 71.57 -1.9971 71.58 -1.9930
73 208.94 -4.2277 209.16 -4.0058
74 159.78 -4.0026 159.78 -3.9984
75 121.10 -1.5225 121.12 -1.4971
76 72.86 -1.0582 72.86 -1.0568
77 320.26 -4.6871 320.91 -4.0418
78 187.62 -5.4345 187.62 -5.4320
79 141.41 -1.2997 141.41 -1.2961
80 170.42 -1.7966 170.43 -1.7939
81 106.96 1.1410 106.96 1.1423
82 134.65 1.9322 134.65 1.9336
83 305.21 -3.8902 305.41 -3.6889
84 359.06 -0.8690 359.19 -0.7387
85 445.77 -0.3076 446.07 -0.0058
86 562.10 -2.0040 562.61 -1.4906
87 437.64 -1.8032 437.92 -1.5172
88 280.15 0.7329 280.28 0.8589
89 373.17 -1.4950 373.43 -1.2317
90 392.13 1.9875 392.25 2.1096
91 203.33 -2.5572 203.39 -2.4988
92 231.85 3.9656 231.93 4.0482
93 273.91 3.0631 274.07 3.2215
94 138.94 -8.4856 139.02 -8.4127
95 176.42 0.8910 176.48 0.9487
96 264.97 -4.1165 265.20 -3.8872
97 92.49 -1.2946 92.62 -1.1649
98 164.76 -1.4681 164.86 -1.3686
99 168.79 3.6612 169.02 3.8891
MD -1.35 -1.13
MAD 2.84 2.76
RMSD 4.52 4.43