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S66 results

Density functional: X3LYP

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 0.19 0.83 0.66
2 02A 02B 02 1 1 -1 5.59 -0.26 0.81 0.58
3 03A 03B 03 1 1 -1 6.91 -0.03 1.04 0.86
4 04A 04B 04 1 1 -1 8.10 -0.67 0.94 0.61
5 05A 05B 05 1 1 -1 5.76 -0.51 0.79 0.61
6 06A 06B 06 1 1 -1 7.55 -0.81 1.03 0.78
7 07A 07B 07 1 1 -1 8.23 -1.02 1.00 0.77
8 08A 08B 08 1 1 -1 5.01 -0.03 0.77 0.62
9 09A 09B 09 1 1 -1 3.06 -0.95 0.64 0.39
10 10A 10B 10 1 1 -1 4.16 -1.44 0.59 0.26
11 11A 11B 11 1 1 -1 5.42 -2.27 0.63 0.27
12 12A 12B 12 1 1 -1 7.27 -0.39 0.97 0.67
13 13A 13B 13 1 1 -1 6.19 -1.55 0.61 0.33
14 14A 14B 14 1 1 -1 7.45 -1.80 0.74 0.49
15 15A 15B 15 1 1 -1 8.63 -2.44 0.75 0.45
16 16A 16B 16 1 1 -1 5.12 -0.54 0.58 0.40
17 17A 17B 17 1 1 -1 17.18 -1.57 1.26 1.23
18 18A 18B 18 1 1 -1 6.86 -0.20 1.03 0.92
19 19A 19B 19 1 1 -1 7.41 -0.78 0.93 0.88
20 20A 20B 20 1 1 -1 19.09 -0.44 1.73 1.71
21 21A 21B 21 1 1 -1 16.26 -1.16 1.21 1.08
22 22A 22B 22 1 1 -1 19.49 -0.98 1.49 1.47
23 23A 23B 23 1 1 -1 19.19 -1.33 1.30 1.23
24 24A 24B 24 1 1 -1 2.82 -4.95 -0.42 0.30
25 25A 25B 25 1 1 -1 3.90 -5.29 -0.39 0.32
26 26A 26B 26 1 1 -1 9.83 -7.81 0.26 0.50
27 27A 27B 27 1 1 -1 3.44 -5.17 -0.41 0.30
28 28A 28B 28 1 1 -1 5.71 -6.96 -0.52 0.13
29 29A 29B 29 1 1 -1 6.82 -6.77 -0.37 0.21
30 30A 30B 30 1 1 -1 1.43 -2.90 -0.20 0.15
31 31A 31B 31 1 1 -1 3.38 -3.54 0.05 0.18
32 32A 32B 32 1 1 -1 3.74 -3.10 -0.05 0.24
33 33A 33B 33 1 1 -1 1.87 -3.00 -0.12 0.16
34 34A 34B 34 1 1 -1 3.78 -4.95 1.16 0.32
35 35A 35B 35 1 1 -1 2.61 -3.44 0.68 0.18
36 36A 36B 36 1 1 -1 1.78 -2.48 0.42 0.14
37 37A 37B 37 1 1 -1 2.40 -3.32 0.58 0.15
38 38A 38B 38 1 1 -1 3.00 -3.84 0.70 0.22
39 39A 39B 39 1 1 -1 3.58 -4.69 0.28 0.15
40 40A 40B 40 1 1 -1 2.90 -3.73 0.18 0.08
41 41A 41B 41 1 1 -1 4.85 -6.13 0.70 0.08
42 42A 42B 42 1 1 -1 4.14 -5.38 0.46 0.07
43 43A 43B 43 1 1 -1 3.71 -4.34 0.48 0.12
44 44A 44B 44 1 1 -1 2.01 -2.59 0.63 0.16
45 45A 45B 45 1 1 -1 1.75 -2.21 0.29 0.21
46 46A 46B 46 1 1 -1 4.26 -5.01 0.90 0.10
47 47A 47B 47 1 1 -1 2.88 -3.24 0.09 0.12
48 48A 48B 48 1 1 -1 3.54 -3.24 0.21 0.14
49 49A 49B 49 1 1 -1 3.33 -3.27 0.13 0.15
50 50A 50B 50 1 1 -1 2.87 -2.03 0.23 0.18
51 51A 51B 51 1 1 -1 1.52 -0.53 0.32 0.29
52 52A 52B 52 1 1 -1 4.71 -2.90 0.10 0.04
53 53A 53B 53 1 1 -1 4.36 -2.40 0.43 0.21
54 54A 54B 54 1 1 -1 3.28 -1.46 0.63 0.41
55 55A 55B 55 1 1 -1 4.19 -2.86 0.38 0.23
56 56A 56B 56 1 1 -1 3.23 -3.03 0.31 0.16
57 57A 57B 57 1 1 -1 5.28 -4.36 0.20 0.12
58 58A 58B 58 1 1 -1 4.15 -1.85 0.07 0.05
59 59A 59B 59 1 1 -1 2.85 -0.02 0.58 0.45
60 60A 60B 60 1 1 -1 4.87 -1.06 0.65 0.53
61 61A 61B 61 1 1 -1 2.91 -3.51 0.72 0.19
62 62A 62B 62 1 1 -1 3.53 -3.83 0.85 0.22
63 63A 63B 63 1 1 -1 3.80 -3.86 0.08 0.14
64 64A 64B 64 1 1 -1 3.00 -2.41 0.57 0.23
65 65A 65B 65 1 1 -1 3.99 -0.50 0.57 0.62
66 66A 66B 66 1 1 -1 3.97 -2.72 0.32 0.17
MD -2.60 0.52 0.40
MAD 2.61 0.60 0.40
RMSD 3.21 0.70 0.53