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S66 results

Density functional: B1LYP

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 -0.23 0.51 0.33
2 02A 02B 02 1 1 -1 5.59 -0.75 0.46 0.24
3 03A 03B 03 1 1 -1 6.91 -0.54 0.64 0.49
4 04A 04B 04 1 1 -1 8.10 -1.26 0.59 0.25
5 05A 05B 05 1 1 -1 5.76 -1.03 0.45 0.27
6 06A 06B 06 1 1 -1 7.55 -1.46 0.51 0.40
7 07A 07B 07 1 1 -1 8.23 -1.68 0.64 0.41
8 08A 08B 08 1 1 -1 5.01 -0.47 0.45 0.28
9 09A 09B 09 1 1 -1 3.06 -1.43 0.28 0.12
10 10A 10B 10 1 1 -1 4.16 -2.04 0.14 -0.04
11 11A 11B 11 1 1 -1 5.42 -2.96 0.34 0.01
12 12A 12B 12 1 1 -1 7.27 -0.97 0.53 0.28
13 13A 13B 13 1 1 -1 6.19 -2.15 0.22 0.03
14 14A 14B 14 1 1 -1 7.45 -2.47 0.22 0.18
15 15A 15B 15 1 1 -1 8.63 -3.15 0.33 0.20
16 16A 16B 16 1 1 -1 5.12 -0.99 0.26 0.09
17 17A 17B 17 1 1 -1 17.18 -2.45 0.85 0.83
18 18A 18B 18 1 1 -1 6.86 -0.72 0.67 0.60
19 19A 19B 19 1 1 -1 7.41 -1.37 0.58 0.56
20 20A 20B 20 1 1 -1 19.09 -1.38 1.17 1.16
21 21A 21B 21 1 1 -1 16.26 -2.00 0.76 0.63
22 22A 22B 22 1 1 -1 19.49 -1.88 1.02 1.00
23 23A 23B 23 1 1 -1 19.19 -2.19 0.88 0.81
24 24A 24B 24 1 1 -1 2.82 -5.70 -0.66 0.40
25 25A 25B 25 1 1 -1 3.90 -6.08 -0.64 0.46
26 26A 26B 26 1 1 -1 9.83 -8.99 0.13 0.78
27 27A 27B 27 1 1 -1 3.44 -5.95 -0.65 0.43
28 28A 28B 28 1 1 -1 5.71 -7.95 -0.73 0.36
29 29A 29B 29 1 1 -1 6.82 -7.76 -0.62 0.44
30 30A 30B 30 1 1 -1 1.43 -3.46 -0.48 0.09
31 31A 31B 31 1 1 -1 3.38 -4.21 -0.23 0.16
32 32A 32B 32 1 1 -1 3.74 -3.72 -0.31 0.22
33 33A 33B 33 1 1 -1 1.87 -3.58 -0.44 0.11
34 34A 34B 34 1 1 -1 3.78 -5.99 0.44 0.09
35 35A 35B 35 1 1 -1 2.61 -4.20 0.29 -0.06
36 36A 36B 36 1 1 -1 1.78 -3.06 0.14 -0.09
37 37A 37B 37 1 1 -1 2.40 -4.03 0.17 -0.07
38 38A 38B 38 1 1 -1 3.00 -4.65 0.26 0.01
39 39A 39B 39 1 1 -1 3.58 -5.49 -0.07 0.12
40 40A 40B 40 1 1 -1 2.90 -4.41 -0.08 -0.02
41 41A 41B 41 1 1 -1 4.85 -7.17 0.24 0.04
42 42A 42B 42 1 1 -1 4.14 -6.30 0.11 0.03
43 43A 43B 43 1 1 -1 3.71 -5.12 0.17 0.04
44 44A 44B 44 1 1 -1 2.01 -3.22 0.16 -0.03
45 45A 45B 45 1 1 -1 1.75 -2.75 -0.13 0.05
46 46A 46B 46 1 1 -1 4.26 -6.00 0.36 -0.07
47 47A 47B 47 1 1 -1 2.88 -3.82 -0.07 0.08
48 48A 48B 48 1 1 -1 3.54 -3.85 0.03 0.10
49 49A 49B 49 1 1 -1 3.33 -3.86 -0.02 0.11
50 50A 50B 50 1 1 -1 2.87 -2.49 0.12 0.11
51 51A 51B 51 1 1 -1 1.52 -0.81 0.16 0.15
52 52A 52B 52 1 1 -1 4.71 -3.51 -0.07 -0.07
53 53A 53B 53 1 1 -1 4.36 -2.98 0.13 0.07
54 54A 54B 54 1 1 -1 3.28 -1.94 0.39 0.26
55 55A 55B 55 1 1 -1 4.19 -3.51 0.09 0.11
56 56A 56B 56 1 1 -1 3.23 -3.65 0.04 0.06
57 57A 57B 57 1 1 -1 5.28 -5.13 -0.03 0.08
58 58A 58B 58 1 1 -1 4.15 -2.36 -0.09 -0.16
59 59A 59B 59 1 1 -1 2.85 -0.33 0.37 0.23
60 60A 60B 60 1 1 -1 4.87 -1.59 0.39 0.30
61 61A 61B 61 1 1 -1 2.91 -4.29 0.27 0.01
62 62A 62B 62 1 1 -1 3.53 -4.68 0.35 0.02
63 63A 63B 63 1 1 -1 3.80 -4.56 -0.10 0.12
64 64A 64B 64 1 1 -1 3.00 -3.02 0.22 0.06
65 65A 65B 65 1 1 -1 3.99 -0.87 0.33 0.43
66 66A 66B 66 1 1 -1 3.97 -3.38 -0.04 0.01
MD -3.27 0.19 0.22
MAD 3.27 0.35 0.24
RMSD 3.84 0.44 0.35