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The WATER27 subset - Results for B3LYP

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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.

B3LYP B3LYP-D
# Result Res. - Ref. Result Res. - Ref.
1 4.61 -0.3982 5.41 0.3998
2 14.38 -1.4244 17.38 1.5776
3 26.00 -1.4021 30.41 3.0059
4 34.45 -1.4516 39.67 3.7684
5 41.00 -5.0045 50.82 4.8235
6 41.33 -4.4673 50.62 4.8227
7 42.43 -2.8737 50.09 4.7893
8 42.70 -1.5976 48.71 4.4084
9 65.90 -6.6994 80.19 7.5866
10 65.85 -6.7503 80.13 7.5257
11 183.95 -16.1541 218.07 17.9719
12 182.46 -30.1446 227.92 15.3184
13 184.40 -30.6035 227.59 12.5855
14 187.43 -30.4724 229.46 11.5646
15 35.03 1.5267 36.22 2.7167
16 58.20 1.2991 60.64 3.7441
17 77.23 0.7279 80.72 4.2179
18 114.47 -3.3268 124.71 6.9112
19 113.65 -1.2507 120.86 5.9623
20 27.07 0.4710 27.69 1.0940
21 48.53 0.1256 50.16 1.7556
22 66.55 -1.0464 69.59 1.9886
23 80.45 -4.3538 87.17 2.3712
24 81.01 -3.7940 88.52 3.7160
25 94.26 -6.4352 105.51 4.8078
26 108.15 -7.5546 121.53 5.8344
27 23.76 -4.7378 25.88 -2.6248
MD -6.21 5.28
MAD 6.52 5.48
RMSD 11.16 6.92
max 1.53 17.97
min -30.60 -2.62