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S66 results

Density functional: OLYP

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 -2.05 -0.16 -0.34
2 02A 02B 02 1 1 -1 5.59 -3.00 -0.27 -0.39
3 03A 03B 03 1 1 -1 6.91 -2.55 -0.11 0.13
4 04A 04B 04 1 1 -1 8.10 -4.53 -0.53 -0.62
5 05A 05B 05 1 1 -1 5.76 -3.22 -0.20 -0.25
6 06A 06B 06 1 1 -1 7.55 -3.76 -0.04 0.28
7 07A 07B 07 1 1 -1 8.23 -4.89 -0.27 -0.29
8 08A 08B 08 1 1 -1 5.01 -2.26 -0.16 -0.30
9 09A 09B 09 1 1 -1 3.06 -3.00 0.10 -0.05
10 10A 10B 10 1 1 -1 4.16 -4.42 -0.18 -0.16
11 11A 11B 11 1 1 -1 5.42 -6.27 -0.26 -0.47
12 12A 12B 12 1 1 -1 7.27 -3.40 -0.23 -0.01
13 13A 13B 13 1 1 -1 6.19 -4.96 -0.65 -0.78
14 14A 14B 14 1 1 -1 7.45 -5.14 -0.32 -0.03
15 15A 15B 15 1 1 -1 8.63 -6.68 -0.51 -0.55
16 16A 16B 16 1 1 -1 5.12 -2.90 -0.44 -0.62
17 17A 17B 17 1 1 -1 17.18 -7.77 -1.33 -0.95
18 18A 18B 18 1 1 -1 6.86 -2.77 -0.10 0.26
19 19A 19B 19 1 1 -1 7.41 -3.51 -0.07 0.39
20 20A 20B 20 1 1 -1 19.09 -7.10 -1.47 -0.75
21 21A 21B 21 1 1 -1 16.26 -7.11 -1.19 -1.07
22 22A 22B 22 1 1 -1 19.49 -7.54 -1.52 -0.95
23 23A 23B 23 1 1 -1 19.19 -7.58 -1.27 -0.97
24 24A 24B 24 1 1 -1 2.82 -8.50 -0.93 -0.20
25 25A 25B 25 1 1 -1 3.90 -9.32 -0.90 -0.11
26 26A 26B 26 1 1 -1 9.83 -15.42 -0.55 0.16
27 27A 27B 27 1 1 -1 3.44 -9.03 -0.93 -0.17
28 28A 28B 28 1 1 -1 5.71 -12.79 -1.41 -0.48
29 29A 29B 29 1 1 -1 6.82 -12.76 -1.34 -0.44
30 30A 30B 30 1 1 -1 1.43 -5.41 -0.89 -0.47
31 31A 31B 31 1 1 -1 3.38 -7.16 -0.78 -0.37
32 32A 32B 32 1 1 -1 3.74 -6.60 -0.92 -0.47
33 33A 33B 33 1 1 -1 1.87 -5.76 -0.84 -0.43
34 34A 34B 34 1 1 -1 3.78 -10.56 0.17 0.11
35 35A 35B 35 1 1 -1 2.61 -7.18 0.01 -0.05
36 36A 36B 36 1 1 -1 1.78 -4.99 -0.13 -0.10
37 37A 37B 37 1 1 -1 2.40 -6.87 -0.09 -0.10
38 38A 38B 38 1 1 -1 3.00 -7.99 0.13 0.09
39 39A 39B 39 1 1 -1 3.58 -8.94 -0.38 -0.07
40 40A 40B 40 1 1 -1 2.90 -7.05 -0.42 -0.22
41 41A 41B 41 1 1 -1 4.85 -12.15 -0.25 -0.08
42 42A 42B 42 1 1 -1 4.14 -10.50 -0.29 -0.09
43 43A 43B 43 1 1 -1 3.71 -8.54 -0.30 -0.11
44 44A 44B 44 1 1 -1 2.01 -5.58 0.20 0.14
45 45A 45B 45 1 1 -1 1.75 -4.49 -0.26 -0.08
46 46A 46B 46 1 1 -1 4.26 -10.62 -0.11 -0.19
47 47A 47B 47 1 1 -1 2.88 -6.09 -0.12 0.15
48 48A 48B 48 1 1 -1 3.54 -6.52 -0.15 0.02
49 49A 49B 49 1 1 -1 3.33 -6.24 -0.03 0.17
50 50A 50B 50 1 1 -1 2.87 -4.26 0.32 0.39
51 51A 51B 51 1 1 -1 1.52 -1.56 0.21 0.24
52 52A 52B 52 1 1 -1 4.71 -6.15 0.06 0.26
53 53A 53B 53 1 1 -1 4.36 -5.55 -0.14 -0.05
54 54A 54B 54 1 1 -1 3.28 -3.77 0.49 0.55
55 55A 55B 55 1 1 -1 4.19 -6.05 0.34 0.53
56 56A 56B 56 1 1 -1 3.23 -6.10 0.07 0.24
57 57A 57B 57 1 1 -1 5.28 -8.44 0.02 0.31
58 58A 58B 58 1 1 -1 4.15 -4.82 -0.62 -0.57
59 59A 59B 59 1 1 -1 2.85 -1.50 0.00 -0.19
60 60A 60B 60 1 1 -1 4.87 -4.16 -0.01 0.04
61 61A 61B 61 1 1 -1 2.91 -7.37 0.02 0.01
62 62A 62B 62 1 1 -1 3.53 -8.36 -0.09 -0.18
63 63A 63B 63 1 1 -1 3.80 -7.66 -0.50 -0.17
64 64A 64B 64 1 1 -1 3.00 -5.50 -0.07 -0.12
65 65A 65B 65 1 1 -1 3.99 -2.35 -0.04 0.13
66 66A 66B 66 1 1 -1 3.97 -6.16 -0.27 -0.10
MD -6.26 -0.35 -0.16
MAD 6.26 0.41 0.30
RMSD 6.88 0.59 0.39