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S66 results

Density functional: PBE0

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 0.20 0.65 0.55
2 02A 02B 02 1 1 -1 5.59 -0.25 0.51 0.36
3 03A 03B 03 1 1 -1 6.91 0.18 0.96 0.84
4 04A 04B 04 1 1 -1 8.10 -0.55 0.57 0.38
5 05A 05B 05 1 1 -1 5.76 -0.44 0.56 0.41
6 06A 06B 06 1 1 -1 7.55 -0.33 1.02 0.87
7 07A 07B 07 1 1 -1 8.23 -0.73 0.80 0.61
8 08A 08B 08 1 1 -1 5.01 0.04 0.64 0.53
9 09A 09B 09 1 1 -1 3.06 -0.78 0.44 0.26
10 10A 10B 10 1 1 -1 4.16 -1.06 0.35 0.23
11 11A 11B 11 1 1 -1 5.42 -1.81 0.34 0.09
12 12A 12B 12 1 1 -1 7.27 -0.09 0.84 0.68
13 13A 13B 13 1 1 -1 6.19 -1.31 0.36 0.16
14 14A 14B 14 1 1 -1 7.45 -1.18 0.72 0.60
15 15A 15B 15 1 1 -1 8.63 -1.89 0.55 0.35
16 16A 16B 16 1 1 -1 5.12 -0.41 0.47 0.32
17 17A 17B 17 1 1 -1 17.18 -1.03 1.16 1.08
18 18A 18B 18 1 1 -1 6.86 -0.12 0.79 0.71
19 19A 19B 19 1 1 -1 7.41 -0.52 0.83 0.75
20 20A 20B 20 1 1 -1 19.09 0.38 1.93 1.90
21 21A 21B 21 1 1 -1 16.26 -0.59 1.15 1.05
22 22A 22B 22 1 1 -1 19.49 -0.33 1.52 1.46
23 23A 23B 23 1 1 -1 19.19 -0.70 1.28 1.20
24 24A 24B 24 1 1 -1 2.82 -3.96 -0.27 0.06
25 25A 25B 25 1 1 -1 3.90 -4.21 -0.31 0.01
26 26A 26B 26 1 1 -1 9.83 -6.50 -0.34 -0.43
27 27A 27B 27 1 1 -1 3.44 -4.14 -0.32 0.00
28 28A 28B 28 1 1 -1 5.71 -5.61 -0.58 -0.38
29 29A 29B 29 1 1 -1 6.82 -5.66 -0.73 -0.54
30 30A 30B 30 1 1 -1 1.43 -2.22 -0.06 0.09
31 31A 31B 31 1 1 -1 3.38 -2.87 -0.12 -0.12
32 32A 32B 32 1 1 -1 3.74 -2.64 -0.38 -0.24
33 33A 33B 33 1 1 -1 1.87 -2.31 -0.07 0.05
34 34A 34B 34 1 1 -1 3.78 -4.16 0.36 0.01
35 35A 35B 35 1 1 -1 2.61 -2.74 0.53 0.21
36 36A 36B 36 1 1 -1 1.78 -1.94 0.53 0.26
37 37A 37B 37 1 1 -1 2.40 -2.62 0.47 0.20
38 38A 38B 38 1 1 -1 3.00 -3.19 0.32 0.06
39 39A 39B 39 1 1 -1 3.58 -3.71 0.09 0.04
40 40A 40B 40 1 1 -1 2.90 -2.83 0.31 0.20
41 41A 41B 41 1 1 -1 4.85 -5.05 0.06 -0.27
42 42A 42B 42 1 1 -1 4.14 -4.50 -0.04 -0.29
43 43A 43B 43 1 1 -1 3.71 -3.63 0.10 -0.15
44 44A 44B 44 1 1 -1 2.01 -2.04 0.24 0.09
45 45A 45B 45 1 1 -1 1.75 -1.76 0.09 0.09
46 46A 46B 46 1 1 -1 4.26 -4.10 0.21 -0.17
47 47A 47B 47 1 1 -1 2.88 -2.41 0.15 0.17
48 48A 48B 48 1 1 -1 3.54 -2.56 0.01 0.00
49 49A 49B 49 1 1 -1 3.33 -2.48 0.13 0.14
50 50A 50B 50 1 1 -1 2.87 -1.43 0.20 0.19
51 51A 51B 51 1 1 -1 1.52 -0.32 0.28 0.28
52 52A 52B 52 1 1 -1 4.71 -1.98 0.34 0.20
53 53A 53B 53 1 1 -1 4.36 -1.77 0.32 0.20
54 54A 54B 54 1 1 -1 3.28 -0.90 0.68 0.49
55 55A 55B 55 1 1 -1 4.19 -2.00 0.44 0.29
56 56A 56B 56 1 1 -1 3.23 -2.22 0.32 0.19
57 57A 57B 57 1 1 -1 5.28 -3.19 0.35 0.24
58 58A 58B 58 1 1 -1 4.15 -1.49 0.00 -0.03
59 59A 59B 59 1 1 -1 2.85 -0.06 0.37 0.29
60 60A 60B 60 1 1 -1 4.87 -0.54 0.65 0.57
61 61A 61B 61 1 1 -1 2.91 -2.86 0.33 -0.01
62 62A 62B 62 1 1 -1 3.53 -3.13 0.34 0.01
63 63A 63B 63 1 1 -1 3.80 -2.99 0.06 -0.01
64 64A 64B 64 1 1 -1 3.00 -1.99 0.16 -0.01
65 65A 65B 65 1 1 -1 3.99 -0.05 0.77 0.80
66 66A 66B 66 1 1 -1 3.97 -2.20 0.04 -0.03
MD -2.00 0.37 0.27
MAD 2.03 0.47 0.36
RMSD 2.56 0.60 0.51