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S66 results

Density functional: PBEh1PBE

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

/table>
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 01A 01B 01 1 1 -1 4.92 0.32 0.76 0.57
2 02A 02B 02 1 1 -1 5.59 -0.10 0.63 0.38
3 03A 03B 03 1 1 -1 6.91 0.38 1.12 0.90
4 04A 04B 04 1 1 -1 8.10 -0.33 0.78 0.42
5 05A 05B 05 1 1 -1 5.76 -0.33 0.62 0.38
6 06A 06B 06 1 1 -1 7.55 -0.22 1.03 0.78
7 07A 07B 07 1 1 -1 8.23 -0.61 0.86 0.57
8 08A 08B 08 1 1 -1 5.01 0.13 0.71 0.52
9 09A 09B 09 1 1 -1 3.06 -0.74 0.37 0.15
10 10A 10B 10 1 1 -1 4.16 -0.99 0.36 0.10
11 11A 11B 11 1 1 -1 5.42 -1.75 0.33 -0.05
12 12A 12B 12 1 1 -1 7.27 0.05 0.96 0.64
13 13A 13B 13 1 1 -1 6.19 -1.23 0.33 0.07
14 14A 14B 14 1 1 -1 7.45 -1.08 0.69 0.50
15 15A 15B 15 1 1 -1 8.63 -1.77 0.50 0.27
16 16A 16B 16 1 1 -1 5.12 -0.34 0.49 0.29
17 17A 17B 17 1 1 -1 17.18 -0.79 1.32 1.17
18 18A 18B 18 1 1 -1 6.86 0.08 0.96 0.79
19 19A 19B 19 1 1 -1 7.41 -0.40 0.88 0.74
20 20A 20B 20 1 1 -1 19.09 0.68 2.21 2.02
21 21A 21B 21 1 1 -1 16.26 -0.36 1.34 1.10
22 22A 22B 22 1 1 -1 19.49 -0.04 1.76 1.57
23 23A 23B 23 1 1 -1 19.19 -0.47 1.45 1.25
24 24A 24B 24 1 1 -1 2.82 -3.89 -0.50 0.30
25 25A 25B 25 1 1 -1 3.90 -4.12 -0.54 0.24
26 26A 26B 26 1 1 -1 9.83 -6.40 -0.65 -0.35
27 27A 27B 27 1 1 -1 3.44 -4.07 -0.56 0.22
28 28A 28B 28 1 1 -1 5.71 -5.53 -0.87 -0.19
29 29A 29B 29 1 1 -1 6.82 -5.49 -0.92 -0.29
30 30A 30B 30 1 1 -1 1.43 -2.20 -0.21 0.17
31 31A 31B 31 1 1 -1 3.38 -2.75 -0.20 -0.04
32 32A 32B 32 1 1 -1 3.74 -2.39 -0.27 0.05
33 33A 33B 33 1 1 -1 1.87 -2.29 -0.23 0.10
34 34A 34B 34 1 1 -1 3.78 -4.17 0.06 -0.41
35 35A 35B 35 1 1 -1 2.61 -2.80 0.29 -0.13
36 36A 36B 36 1 1 -1 1.78 -1.90 0.39 0.08
37 37A 37B 37 1 1 -1 2.40 -2.61 0.27 -0.06
38 38A 38B 38 1 1 -1 3.00 -3.20 0.10 -0.22
39 39A 39B 39 1 1 -1 3.58 -3.69 -0.13 -0.07
40 40A 40B 40 1 1 -1 2.90 -2.82 0.13 0.09
41 41A 41B 41 1 1 -1 4.85 -5.06 -0.25 -0.57
42 42A 42B 42 1 1 -1 4.14 -4.47 -0.28 -0.46
43 43A 43B 43 1 1 -1 3.71 -3.53 -0.01 -0.27
44 44A 44B 44 1 1 -1 2.01 -2.04 0.12 -0.11
45 45A 45B 45 1 1 -1 1.75 -1.68 0.01 0.08
46 46A 46B 46 1 1 -1 4.26 -4.12 -0.03 -0.52
47 47A 47B 47 1 1 -1 2.88 -2.46 0.00 0.09
48 48A 48B 48 1 1 -1 3.54 -2.51 -0.03 -0.01
49 49A 49B 49 1 1 -1 3.33 -2.43 0.06 0.14
50 50A 50B 50 1 1 -1 2.87 -1.31 0.29 0.27
51 51A 51B 51 1 1 -1 1.52 -0.27 0.32 0.30
52 52A 52B 52 1 1 -1 4.71 -1.88 0.32 0.18
53 53A 53B 53 1 1 -1 4.36 -1.70 0.29 0.15
54 54A 54B 54 1 1 -1 3.28 -0.82 0.64 0.40
55 55A 55B 55 1 1 -1 4.19 -1.96 0.32 0.16
56 56A 56B 56 1 1 -1 3.23 -2.19 0.19 0.07
57 57A 57B 57 1 1 -1 5.28 -3.14 0.19 0.13
58 58A 58B 58 1 1 -1 4.15 -1.44 0.03 -0.06
59 59A 59B 59 1 1 -1 2.85 0.07 0.49 0.37
60 60A 60B 60 1 1 -1 4.87 -0.41 0.76 0.61
61 61A 61B 61 1 1 -1 2.91 -2.86 0.11 -0.24
62 62A 62B 62 1 1 -1 3.53 -3.14 0.12 -0.27
63 63A 63B 63 1 1 -1 3.80 -2.90 -0.02 0.02
64 64A 64B 64 1 1 -1 3.00 -1.90 0.14 -0.06
65 65A 65B 65 1 1 -1 3.99 -0.23 0.54 0.56
66 66A 66B 66 1 1 -1 3.97 -2.15 -0.02 -0.14
MD -1.92 0.32 0.23
MAD 1.97 0.49 0.37
RMSD 2.52 0.66 0.53