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The W4-08 subset - Results for B2GPPLYP

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. J. Chem. Theory Comput. 2011, 7, 291-309.

B2GPPLYP B2GPPLYP-D3
# Result Res. - Ref. Result Res. - Ref.
1 609.64 2.6161 610.14 3.1191
2 412.32 1.3547 412.59 1.6173
3 471.31 0.3356 471.49 0.5190
4 711.99 -1.0934 712.44 -0.6414
5 343.37 -0.3794 343.42 -0.3280
6 505.30 3.2599 505.47 3.4286
7 483.27 0.9880 483.48 1.1963
8 475.06 0.4276 475.26 0.6327
9 581.65 -0.6457 581.98 -0.3178
10 255.97 -2.8052 256.01 -2.7735
11 225.26 0.3955 225.27 0.4070
12 294.86 -1.6665 294.91 -1.6170
13 437.70 -0.5809 437.91 -0.3659
14 118.51 -16.2135 118.59 -16.1291
15 141.02 -11.3451 141.19 -11.1754
16 424.74 -6.2278 424.94 -6.0264
17 530.83 -5.0603 531.58 -4.3092
18 286.46 -4.1198 286.49 -4.0934
19 255.75 -4.8729 255.82 -4.7972
20 339.79 -7.1505 340.02 -6.9248
21 336.33 0.5767 336.40 0.6536
22 280.83 0.0452 280.95 0.1692
23 203.61 -5.1740 203.72 -5.0626
24 162.57 -5.7914 162.75 -5.6135
25 227.69 -6.6624 228.11 -6.2395
26 227.22 1.9495 227.47 2.2048
27 173.17 -4.1937 173.26 -4.0970
28 307.68 -4.9707 308.45 -4.1957
29 285.62 0.1726 285.78 0.3278
30 124.75 -3.3657 124.84 -3.2821
31 118.34 -8.0454 118.52 -7.8694
32 96.12 -5.3448 96.21 -5.2478
33 107.31 -2.1778 107.31 -2.1778
34 106.19 -1.0194 106.19 -1.0193
35 139.59 -2.0519 139.59 -2.0517
36 230.39 -2.5826 230.39 -2.5805
37 83.21 -1.0074 83.21 -1.0073
38 191.07 0.3349 191.09 0.3509
39 308.26 0.3910 308.29 0.4215
40 419.73 -0.6916 419.77 -0.6504
41 263.29 -2.8716 263.33 -2.8285
42 405.42 -0.1000 405.50 -0.0210
43 297.42 -0.5990 297.43 -0.5890
44 133.26 -13.7649 133.26 -13.7648
45 228.39 -0.0895 228.39 -0.0894
46 258.11 -1.6162 258.11 -1.6160
47 177.55 -3.8027 177.55 -3.8025
48 152.25 -0.5026 152.25 -0.5024
49 120.43 -0.3925 120.43 -0.3922
50 49.43 -3.6505 49.43 -3.6494
51 33.11 -5.9253 33.12 -5.9238
52 240.44 -1.8251 240.51 -1.7608
53 86.80 -0.9321 86.80 -0.9316
54 181.23 -2.6837 181.24 -2.6697
55 105.75 -1.7535 105.75 -1.7529
56 125.73 -0.7360 125.73 -0.7354
57 61.80 -3.6520 61.80 -3.6502
58 59.60 -3.2037 59.60 -3.2016
59 115.31 -2.2849 115.31 -2.2831
60 102.61 -1.6353 102.62 -1.6325
61 55.81 -3.9353 55.82 -3.9278
62 1.70 -0.9690 1.82 -0.8505
63 60.48 -6.9785 60.48 -6.9778
64 83.17 -1.8233 83.17 -1.8230
65 283.75 2.4557 283.81 2.5198
66 100.59 -4.6498 100.59 -4.6495
67 182.03 -0.4921 182.03 -0.4917
68 83.91 0.8066 83.91 0.8066
69 182.96 0.3695 182.96 0.3726
70 313.71 0.2859 313.74 0.3243
71 153.51 -5.1407 153.55 -5.1039
72 72.03 -1.5403 72.03 -1.5387
73 211.63 -1.5400 211.72 -1.4492
74 161.85 -1.9329 161.85 -1.9312
75 120.63 -1.9936 120.64 -1.9832
76 73.00 -0.9218 73.00 -0.9213
77 322.64 -2.3056 322.91 -2.0427
78 191.01 -2.0382 191.01 -2.0372
79 141.87 -0.8364 141.88 -0.8350
80 169.00 -3.2172 169.00 -3.2161
81 72.08 -33.7369 72.08 -33.7364
82 132.47 -0.2507 132.47 -0.2501
83 310.72 1.6247 310.81 1.7068
84 358.20 -1.7340 358.25 -1.6810
85 445.51 -0.5659 445.64 -0.4425
86 563.26 -0.8391 563.47 -0.6293
87 438.89 -0.5476 439.01 -0.4310
88 279.71 0.2928 279.76 0.3441
89 373.37 -1.2932 373.47 -1.1861
90 390.65 0.5104 390.70 0.5601
91 202.33 -3.5636 202.35 -3.5398
92 228.26 0.3751 228.29 0.4087
93 273.25 2.3996 273.31 2.4641
94 140.13 -7.2970 140.16 -7.2674
95 171.94 -3.5913 171.96 -3.5678
96 263.89 -5.1961 263.99 -5.1028
97 86.12 -7.6583 86.17 -7.6054
98 162.32 -3.9085 162.36 -3.8680
99 162.10 -3.0277 162.20 -2.9350
MD -2.61 -2.52
MAD 3.06 3.02
RMSD 5.19 5.15