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S66 results

Density functional: revTPSS0

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 -0.11 0.39 0.23
2 02A 02B 02 1 1 -1 5.59 -0.63 0.21 -0.01
3 03A 03B 03 1 1 -1 6.91 -0.25 0.59 0.41
4 04A 04B 04 1 1 -1 8.10 -0.95 0.28 -0.01
5 05A 05B 05 1 1 -1 5.76 -0.87 0.21 0.00
6 06A 06B 06 1 1 -1 7.55 -0.94 0.52 0.29
7 07A 07B 07 1 1 -1 8.23 -1.28 0.38 0.12
8 08A 08B 08 1 1 -1 5.01 -0.30 0.35 0.19
9 09A 09B 09 1 1 -1 3.06 -1.17 0.13 -0.10
10 10A 10B 10 1 1 -1 4.16 -1.54 -0.01 -0.22
11 11A 11B 11 1 1 -1 5.42 -2.34 -0.00 -0.33
12 12A 12B 12 1 1 -1 7.27 -0.63 0.39 0.13
13 13A 13B 13 1 1 -1 6.19 -1.79 -0.00 -0.26
14 14A 14B 14 1 1 -1 7.45 -1.76 0.28 0.09
15 15A 15B 15 1 1 -1 8.63 -2.41 0.21 -0.04
16 16A 16B 16 1 1 -1 5.12 -0.76 0.19 -0.01
17 17A 17B 17 1 1 -1 17.18 -1.79 0.57 0.46
18 18A 18B 18 1 1 -1 6.86 -0.53 0.46 0.33
19 19A 19B 19 1 1 -1 7.41 -1.07 0.38 0.27
20 20A 20B 20 1 1 -1 19.09 -0.38 1.33 1.23
21 21A 21B 21 1 1 -1 16.26 -1.30 0.60 0.43
22 22A 22B 22 1 1 -1 19.49 -1.09 0.93 0.81
23 23A 23B 23 1 1 -1 19.19 -1.50 0.65 0.51
24 24A 24B 24 1 1 -1 2.82 -4.23 -0.29 0.31
25 25A 25B 25 1 1 -1 3.90 -4.47 -0.30 0.29
26 26A 26B 26 1 1 -1 9.83 -6.94 -0.28 -0.17
27 27A 27B 27 1 1 -1 3.44 -4.42 -0.34 0.25
28 28A 28B 28 1 1 -1 5.71 -5.92 -0.52 -0.04
29 29A 29B 29 1 1 -1 6.82 -5.88 -0.57 -0.13
30 30A 30B 30 1 1 -1 1.43 -2.48 -0.17 0.11
31 31A 31B 31 1 1 -1 3.38 -3.12 -0.16 -0.07
32 32A 32B 32 1 1 -1 3.74 -2.73 -0.28 -0.02
33 33A 33B 33 1 1 -1 1.87 -2.60 -0.20 0.04
34 34A 34B 34 1 1 -1 3.78 -4.83 0.02 -0.45
35 35A 35B 35 1 1 -1 2.61 -3.29 0.19 -0.22
36 36A 36B 36 1 1 -1 1.78 -2.29 0.31 -0.01
37 37A 37B 37 1 1 -1 2.40 -3.08 0.21 -0.14
38 38A 38B 38 1 1 -1 3.00 -3.76 -0.00 -0.34
39 39A 39B 39 1 1 -1 3.58 -4.10 -0.02 -0.02
40 40A 40B 40 1 1 -1 2.90 -3.19 0.16 0.07
41 41A 41B 41 1 1 -1 4.85 -5.61 -0.11 -0.48
42 42A 42B 42 1 1 -1 4.14 -4.97 -0.18 -0.43
43 43A 43B 43 1 1 -1 3.71 -3.99 0.01 -0.27
44 44A 44B 44 1 1 -1 2.01 -2.47 -0.01 -0.22
45 45A 45B 45 1 1 -1 1.75 -2.05 -0.07 -0.05
46 46A 46B 46 1 1 -1 4.26 -4.73 -0.09 -0.56
47 47A 47B 47 1 1 -1 2.88 -2.77 -0.01 0.06
48 48A 48B 48 1 1 -1 3.54 -2.87 -0.09 -0.07
49 49A 49B 49 1 1 -1 3.33 -2.74 0.06 0.11
50 50A 50B 50 1 1 -1 2.87 -1.55 0.23 0.24
51 51A 51B 51 1 1 -1 1.52 -0.48 0.17 0.17
52 52A 52B 52 1 1 -1 4.71 -2.15 0.36 0.21
53 53A 53B 53 1 1 -1 4.36 -2.10 0.16 0.02
54 54A 54B 54 1 1 -1 3.28 -1.12 0.59 0.35
55 55A 55B 55 1 1 -1 4.19 -2.31 0.33 0.16
56 56A 56B 56 1 1 -1 3.23 -2.51 0.22 0.08
57 57A 57B 57 1 1 -1 5.28 -3.50 0.30 0.20
58 58A 58B 58 1 1 -1 4.15 -1.89 -0.28 -0.33
59 59A 59B 59 1 1 -1 2.85 -0.20 0.27 0.16
60 60A 60B 60 1 1 -1 4.87 -0.79 0.52 0.41
61 61A 61B 61 1 1 -1 2.91 -3.39 0.04 -0.35
62 62A 62B 62 1 1 -1 3.53 -3.70 0.03 -0.38
63 63A 63B 63 1 1 -1 3.80 -3.25 0.04 0.04
64 64A 64B 64 1 1 -1 3.00 -2.37 -0.03 -0.24
65 65A 65B 65 1 1 -1 3.99 -0.59 0.29 0.32
66 66A 66B 66 1 1 -1 3.97 -2.63 -0.21 -0.30
MD -2.42 0.14 0.04
MAD 2.42 0.27 0.23
RMSD 2.89 0.36 0.31