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S66 results

Density functional: XLYP

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 -0.28 0.69 0.46
2 02A 02B 02 1 1 -1 5.59 -0.88 0.65 0.38
3 03A 03B 03 1 1 -1 6.91 -0.53 0.94 0.76
4 04A 04B 04 1 1 -1 8.10 -1.71 0.60 0.24
5 05A 05B 05 1 1 -1 5.76 -1.13 0.65 0.43
6 06A 06B 06 1 1 -1 7.55 -1.50 0.93 0.70
7 07A 07B 07 1 1 -1 8.23 -2.04 0.76 0.46
8 08A 08B 08 1 1 -1 5.01 -0.51 0.63 0.43
9 09A 09B 09 1 1 -1 3.06 -1.42 0.64 0.32
10 10A 10B 10 1 1 -1 4.16 -2.13 0.61 0.22
11 11A 11B 11 1 1 -1 5.42 -3.33 0.61 0.11
12 12A 12B 12 1 1 -1 7.27 -1.09 0.83 0.53
13 13A 13B 13 1 1 -1 6.19 -2.50 0.28 -0.04
14 14A 14B 14 1 1 -1 7.45 -2.70 0.54 0.29
15 15A 15B 15 1 1 -1 8.63 -3.71 0.38 0.03
16 16A 16B 16 1 1 -1 5.12 -1.17 0.30 0.08
17 17A 17B 17 1 1 -1 17.18 -3.49 0.38 0.34
18 18A 18B 18 1 1 -1 6.86 -0.66 0.99 0.95
19 19A 19B 19 1 1 -1 7.41 -1.32 0.91 0.92
20 20A 20B 20 1 1 -1 19.09 -2.68 0.49 0.52
21 21A 21B 21 1 1 -1 16.26 -2.96 0.41 0.24
22 22A 22B 22 1 1 -1 19.49 -3.13 0.37 0.37
23 23A 23B 23 1 1 -1 19.19 -3.38 0.30 0.21
24 24A 24B 24 1 1 -1 2.82 -5.88 -0.33 0.33
25 25A 25B 25 1 1 -1 3.90 -6.40 -0.31 0.39
26 26A 26B 26 1 1 -1 9.83 -10.17 0.27 0.55
27 27A 27B 27 1 1 -1 3.44 -6.22 -0.33 0.35
28 28A 28B 28 1 1 -1 5.71 -8.65 -0.53 0.22
29 29A 29B 29 1 1 -1 6.82 -8.51 -0.40 0.31
30 30A 30B 30 1 1 -1 1.43 -3.48 -0.17 0.17
31 31A 31B 31 1 1 -1 3.38 -4.58 -0.02 0.15
32 32A 32B 32 1 1 -1 3.74 -4.10 -0.15 0.22
33 33A 33B 33 1 1 -1 1.87 -3.65 -0.08 0.23
34 34A 34B 34 1 1 -1 3.78 -6.37 1.35 0.25
35 35A 35B 35 1 1 -1 2.61 -4.38 0.81 0.06
36 36A 36B 36 1 1 -1 1.78 -3.09 0.49 0.03
37 37A 37B 37 1 1 -1 2.40 -4.19 0.70 0.04
38 38A 38B 38 1 1 -1 3.00 -4.86 0.93 0.16
39 39A 39B 39 1 1 -1 3.58 -5.85 0.36 0.15
40 40A 40B 40 1 1 -1 2.90 -4.67 0.17 -0.01
41 41A 41B 41 1 1 -1 4.85 -7.82 0.77 0.07
42 42A 42B 42 1 1 -1 4.14 -6.78 0.57 0.08
43 43A 43B 43 1 1 -1 3.71 -5.54 0.46 0.06
44 44A 44B 44 1 1 -1 2.01 -3.37 0.75 0.15
45 45A 45B 45 1 1 -1 1.75 -2.80 0.29 0.21
46 46A 46B 46 1 1 -1 4.26 -6.52 1.00 0.03
47 47A 47B 47 1 1 -1 2.88 -4.10 0.16 0.11
48 48A 48B 48 1 1 -1 3.54 -4.23 0.25 0.09
49 49A 49B 49 1 1 -1 3.33 -4.21 0.18 0.09
50 50A 50B 50 1 1 -1 2.87 -2.83 0.28 0.11
51 51A 51B 51 1 1 -1 1.52 -0.83 0.35 0.28
52 52A 52B 52 1 1 -1 4.71 -4.07 -0.04 -0.14
53 53A 53B 53 1 1 -1 4.36 -3.41 0.26 0.02
54 54A 54B 54 1 1 -1 3.28 -2.19 0.63 0.39
55 55A 55B 55 1 1 -1 4.19 -3.83 0.47 0.29
56 56A 56B 56 1 1 -1 3.23 -3.92 0.40 0.19
57 57A 57B 57 1 1 -1 5.28 -5.71 0.19 0.01
58 58A 58B 58 1 1 -1 4.15 -2.66 0.03 -0.15
59 59A 59B 59 1 1 -1 2.85 -0.43 0.44 0.24
60 60A 60B 60 1 1 -1 4.87 -1.99 0.45 0.33
61 61A 61B 61 1 1 -1 2.91 -4.55 0.76 0.17
62 62A 62B 62 1 1 -1 3.53 -5.01 0.91 0.16
63 63A 63B 63 1 1 -1 3.80 -5.04 0.03 0.07
64 64A 64B 64 1 1 -1 3.00 -3.27 0.57 0.17
65 65A 65B 65 1 1 -1 3.99 -0.98 0.43 0.50
66 66A 66B 66 1 1 -1 3.97 -3.56 0.42 0.26
MD -3.62 0.42 0.25
MAD 3.62 0.49 0.26
RMSD 4.21 0.56 0.33