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S66 results

Density functional: TPSS0

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 -0.17 0.40 0.31
2 02A 02B 02 1 1 -1 5.59 -0.68 0.29 0.15
3 03A 03B 03 1 1 -1 6.91 -0.20 0.78 0.68
4 04A 04B 04 1 1 -1 8.10 -1.08 0.35 0.17
5 05A 05B 05 1 1 -1 5.76 -0.91 0.33 0.18
6 06A 06B 06 1 1 -1 7.55 -0.93 0.77 0.62
7 07A 07B 07 1 1 -1 8.23 -1.40 0.52 0.33
8 08A 08B 08 1 1 -1 5.01 -0.38 0.36 0.26
9 09A 09B 09 1 1 -1 3.06 -1.24 0.26 0.04
10 10A 10B 10 1 1 -1 4.16 -1.74 0.05 -0.08
11 11A 11B 11 1 1 -1 5.42 -2.65 0.05 -0.24
12 12A 12B 12 1 1 -1 7.27 -0.62 0.58 0.44
13 13A 13B 13 1 1 -1 6.19 -1.95 0.10 -0.14
14 14A 14B 14 1 1 -1 7.45 -1.89 0.46 0.32
15 15A 15B 15 1 1 -1 8.63 -2.68 0.34 0.07
16 16A 16B 16 1 1 -1 5.12 -0.87 0.21 0.04
17 17A 17B 17 1 1 -1 17.18 -1.80 0.93 0.85
18 18A 18B 18 1 1 -1 6.86 -0.48 0.66 0.60
19 19A 19B 19 1 1 -1 7.41 -1.03 0.63 0.55
20 20A 20B 20 1 1 -1 19.09 -0.30 1.71 1.74
21 21A 21B 21 1 1 -1 16.26 -1.34 0.87 0.79
22 22A 22B 22 1 1 -1 19.49 -1.03 1.30 1.29
23 23A 23B 23 1 1 -1 19.19 -1.45 1.04 0.98
24 24A 24B 24 1 1 -1 2.82 -4.75 -0.24 -0.02
25 25A 25B 25 1 1 -1 3.90 -5.09 -0.28 -0.05
26 26A 26B 26 1 1 -1 9.83 -7.95 -0.19 -0.42
27 27A 27B 27 1 1 -1 3.44 -4.96 -0.26 -0.03
28 28A 28B 28 1 1 -1 5.71 -6.81 -0.55 -0.43
29 29A 29B 29 1 1 -1 6.82 -6.71 -0.53 -0.42
30 30A 30B 30 1 1 -1 1.43 -2.81 -0.15 -0.05
31 31A 31B 31 1 1 -1 3.38 -3.53 -0.09 -0.14
32 32A 32B 32 1 1 -1 3.74 -3.13 -0.27 -0.14
33 33A 33B 33 1 1 -1 1.87 -2.97 -0.19 -0.11
34 34A 34B 34 1 1 -1 3.78 -5.28 0.30 -0.21
35 35A 35B 35 1 1 -1 2.61 -3.60 0.34 -0.10
36 36A 36B 36 1 1 -1 1.78 -2.57 0.33 -0.02
37 37A 37B 37 1 1 -1 2.40 -3.50 0.23 -0.16
38 38A 38B 38 1 1 -1 3.00 -4.14 0.15 -0.25
39 39A 39B 39 1 1 -1 3.58 -4.63 0.06 -0.12
40 40A 40B 40 1 1 -1 2.90 -3.60 0.20 -0.02
41 41A 41B 41 1 1 -1 4.85 -6.30 0.04 -0.47
42 42A 42B 42 1 1 -1 4.14 -5.59 -0.07 -0.49
43 43A 43B 43 1 1 -1 3.71 -4.47 0.11 -0.26
44 44A 44B 44 1 1 -1 2.01 -2.74 0.12 -0.12
45 45A 45B 45 1 1 -1 1.75 -2.28 0.04 -0.03
46 46A 46B 46 1 1 -1 4.26 -5.34 0.03 -0.50
47 47A 47B 47 1 1 -1 2.88 -3.13 0.04 -0.02
48 48A 48B 48 1 1 -1 3.54 -3.26 -0.06 -0.13
49 49A 49B 49 1 1 -1 3.33 -3.11 0.10 0.04
50 50A 50B 50 1 1 -1 2.87 -1.84 0.23 0.21
51 51A 51B 51 1 1 -1 1.52 -0.53 0.24 0.23
52 52A 52B 52 1 1 -1 4.71 -2.57 0.34 0.17
53 53A 53B 53 1 1 -1 4.36 -2.41 0.22 0.04
54 54A 54B 54 1 1 -1 3.28 -1.37 0.62 0.41
55 55A 55B 55 1 1 -1 4.19 -2.71 0.36 0.18
56 56A 56B 56 1 1 -1 3.23 -2.93 0.24 0.04
57 57A 57B 57 1 1 -1 5.28 -4.04 0.35 0.15
58 58A 58B 58 1 1 -1 4.15 -2.09 -0.27 -0.30
59 59A 59B 59 1 1 -1 2.85 -0.24 0.32 0.22
60 60A 60B 60 1 1 -1 4.87 -0.99 0.55 0.49
61 61A 61B 61 1 1 -1 2.91 -3.81 0.16 -0.30
62 62A 62B 62 1 1 -1 3.53 -4.17 0.15 -0.32
63 63A 63B 63 1 1 -1 3.80 -3.75 0.04 -0.08
64 64A 64B 64 1 1 -1 3.00 -2.62 0.10 -0.15
65 65A 65B 65 1 1 -1 3.99 -0.59 0.42 0.46
66 66A 66B 66 1 1 -1 3.97 -2.96 -0.15 -0.25
MD -2.71 0.24 0.10
MAD 2.71 0.34 0.30
RMSD 3.26 0.46 0.43