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S66 results

Density functional: BLYP

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 0.18 0.75 0.63
2 02A 02B 02 1 1 -1 5.59 -0.24 0.71 0.56
3 03A 03B 03 1 1 -1 6.91 -0.27 0.67 0.57
4 04A 04B 04 1 1 -1 8.10 -0.46 0.98 0.74
5 05A 05B 05 1 1 -1 5.76 -0.48 0.71 0.56
6 06A 06B 06 1 1 -1 7.55 -0.92 0.66 0.56
7 07A 07B 07 1 1 -1 8.23 -0.84 1.01 0.82
8 08A 08B 08 1 1 -1 5.01 0.01 0.74 0.62
9 09A 09B 09 1 1 -1 3.06 -0.95 0.43 0.28
10 10A 10B 10 1 1 -1 4.16 -1.42 0.30 0.16
11 11A 11B 11 1 1 -1 5.42 -2.03 0.59 0.29
12 12A 12B 12 1 1 -1 7.27 -0.42 0.75 0.58
13 13A 13B 13 1 1 -1 6.19 -1.34 0.59 0.40
14 14A 14B 14 1 1 -1 7.45 -1.74 0.44 0.37
15 15A 15B 15 1 1 -1 8.63 -2.06 0.75 0.58
16 16A 16B 16 1 1 -1 5.12 -0.41 0.61 0.46
17 17A 17B 17 1 1 -1 17.18 -0.95 1.69 1.61
18 18A 18B 18 1 1 -1 6.86 -0.46 0.65 0.58
19 19A 19B 19 1 1 -1 7.41 -0.94 0.64 0.58
20 20A 20B 20 1 1 -1 19.09 0.33 2.31 2.30
21 21A 21B 21 1 1 -1 16.26 -0.62 1.55 1.44
22 22A 22B 22 1 1 -1 19.49 -0.21 2.08 2.03
23 23A 23B 23 1 1 -1 19.19 -0.57 1.86 1.77
24 24A 24B 24 1 1 -1 2.82 -4.98 -0.85 -0.41
25 25A 25B 25 1 1 -1 3.90 -5.19 -0.78 -0.31
26 26A 26B 26 1 1 -1 9.83 -7.07 0.19 0.24
27 27A 27B 27 1 1 -1 3.44 -5.15 -0.84 -0.38
28 28A 28B 28 1 1 -1 5.71 -6.52 -0.72 -0.33
29 29A 29B 29 1 1 -1 6.82 -6.45 -0.73 -0.34
30 30A 30B 30 1 1 -1 1.43 -2.95 -0.52 -0.28
31 31A 31B 31 1 1 -1 3.38 -3.35 -0.16 -0.07
32 32A 32B 32 1 1 -1 3.74 -3.11 -0.41 -0.20
33 33A 33B 33 1 1 -1 1.87 -3.04 -0.50 -0.27
34 34A 34B 34 1 1 -1 3.78 -4.85 0.36 -0.02
35 35A 35B 35 1 1 -1 2.61 -3.42 0.29 -0.09
36 36A 36B 36 1 1 -1 1.78 -2.51 0.19 -0.09
37 37A 37B 37 1 1 -1 2.40 -3.18 0.30 0.01
38 38A 38B 38 1 1 -1 3.00 -3.72 0.30 -0.01
39 39A 39B 39 1 1 -1 3.58 -4.53 -0.13 -0.19
40 40A 40B 40 1 1 -1 2.90 -3.69 -0.12 -0.25
41 41A 41B 41 1 1 -1 4.85 -5.75 0.22 -0.15
42 42A 42B 42 1 1 -1 4.14 -5.10 0.09 -0.19
43 43A 43B 43 1 1 -1 3.71 -4.14 0.17 -0.11
44 44A 44B 44 1 1 -1 2.01 -2.51 0.19 0.00
45 45A 45B 45 1 1 -1 1.75 -2.31 -0.20 -0.16
46 46A 46B 46 1 1 -1 4.26 -4.68 0.42 -0.04
47 47A 47B 47 1 1 -1 2.88 -2.93 0.11 0.07
48 48A 48B 48 1 1 -1 3.54 -3.00 0.10 0.02
49 49A 49B 49 1 1 -1 3.33 -3.03 0.07 0.02
50 50A 50B 50 1 1 -1 2.87 -1.87 0.18 0.10
51 51A 51B 51 1 1 -1 1.52 -0.55 0.21 0.19
52 52A 52B 52 1 1 -1 4.71 -2.59 0.16 0.06
53 53A 53B 53 1 1 -1 4.36 -2.20 0.29 0.16
54 54A 54B 54 1 1 -1 3.28 -1.38 0.48 0.33
55 55A 55B 55 1 1 -1 4.19 -2.65 0.22 0.13
56 56A 56B 56 1 1 -1 3.23 -2.76 0.20 0.10
57 57A 57B 57 1 1 -1 5.28 -3.98 0.14 0.05
58 58A 58B 58 1 1 -1 4.15 -1.63 0.20 0.10
59 59A 59B 59 1 1 -1 2.85 -0.00 0.54 0.44
60 60A 60B 60 1 1 -1 4.87 -0.86 0.67 0.58
61 61A 61B 61 1 1 -1 2.91 -3.32 0.37 0.04
62 62A 62B 62 1 1 -1 3.53 -3.65 0.40 0.03
63 63A 63B 63 1 1 -1 3.80 -3.58 0.01 -0.03
64 64A 64B 64 1 1 -1 3.00 -2.28 0.30 0.10
65 65A 65B 65 1 1 -1 3.99 -0.12 0.84 0.89
66 66A 66B 66 1 1 -1 3.97 -2.66 0.01 -0.05
MD -2.42 0.36 0.28
MAD 2.44 0.54 0.40
RMSD 3.04 0.72 0.62