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S66 results

Density functional: OPBE

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 -2.72 -0.91 -1.04
2 02A 02B 02 1 1 -1 5.59 -3.77 -1.08 -1.14
3 03A 03B 03 1 1 -1 6.91 -2.96 -0.52 -0.27
4 04A 04B 04 1 1 -1 8.10 -5.35 -1.35 -1.43
5 05A 05B 05 1 1 -1 5.76 -3.97 -0.97 -0.94
6 06A 06B 06 1 1 -1 7.55 -4.17 -0.36 0.00
7 07A 07B 07 1 1 -1 8.23 -5.65 -0.99 -0.94
8 08A 08B 08 1 1 -1 5.01 -2.92 -0.90 -0.97
9 09A 09B 09 1 1 -1 3.06 -3.66 -0.44 -0.54
10 10A 10B 10 1 1 -1 4.16 -5.06 -0.67 -0.61
11 11A 11B 11 1 1 -1 5.42 -7.08 -0.79 -0.97
12 12A 12B 12 1 1 -1 7.27 -3.91 -0.70 -0.51
13 13A 13B 13 1 1 -1 6.19 -5.76 -1.36 -1.36
14 14A 14B 14 1 1 -1 7.45 -5.56 -0.59 -0.18
15 15A 15B 15 1 1 -1 8.63 -7.38 -1.03 -0.89
16 16A 16B 16 1 1 -1 5.12 -3.58 -1.12 -1.23
17 17A 17B 17 1 1 -1 17.18 -8.52 -2.08 -1.53
18 18A 18B 18 1 1 -1 6.86 -3.35 -0.66 -0.27
19 19A 19B 19 1 1 -1 7.41 -4.04 -0.52 -0.01
20 20A 20B 20 1 1 -1 19.09 -7.39 -1.80 -1.07
21 21A 21B 21 1 1 -1 16.26 -7.73 -1.89 -1.62
22 22A 22B 22 1 1 -1 19.49 -8.10 -2.10 -1.45
23 23A 23B 23 1 1 -1 19.19 -8.20 -1.93 -1.48
24 24A 24B 24 1 1 -1 2.82 -8.76 -0.68 0.47
25 25A 25B 25 1 1 -1 3.90 -9.62 -0.62 0.58
26 26A 26B 26 1 1 -1 9.83 -16.37 -0.48 0.62
27 27A 27B 27 1 1 -1 3.44 -9.31 -0.65 0.53
28 28A 28B 28 1 1 -1 5.71 -13.33 -1.17 0.23
29 29A 29B 29 1 1 -1 6.82 -13.43 -1.23 0.12
30 30A 30B 30 1 1 -1 1.43 -5.68 -0.85 -0.19
31 31A 31B 31 1 1 -1 3.38 -7.66 -0.84 -0.22
32 32A 32B 32 1 1 -1 3.74 -7.11 -1.06 -0.41
33 33A 33B 33 1 1 -1 1.87 -6.10 -0.84 -0.20
34 34A 34B 34 1 1 -1 3.78 -11.55 -0.17 -0.07
35 35A 35B 35 1 1 -1 2.61 -7.83 -0.24 -0.19
36 36A 36B 36 1 1 -1 1.78 -5.49 -0.37 -0.24
37 37A 37B 37 1 1 -1 2.40 -7.51 -0.36 -0.24
38 38A 38B 38 1 1 -1 3.00 -8.82 -0.24 -0.15
39 39A 39B 39 1 1 -1 3.58 -9.40 -0.27 0.28
40 40A 40B 40 1 1 -1 2.90 -7.35 -0.31 0.09
41 41A 41B 41 1 1 -1 4.85 -13.00 -0.29 0.10
42 42A 42B 42 1 1 -1 4.14 -11.31 -0.42 0.00
43 43A 43B 43 1 1 -1 3.71 -9.20 -0.41 -0.04
44 44A 44B 44 1 1 -1 2.01 -6.17 -0.03 -0.02
45 45A 45B 45 1 1 -1 1.75 -4.92 -0.40 -0.08
46 46A 46B 46 1 1 -1 4.26 -11.63 -0.43 -0.39
47 47A 47B 47 1 1 -1 2.88 -6.34 0.02 0.42
48 48A 48B 48 1 1 -1 3.54 -6.92 -0.13 0.16
49 49A 49B 49 1 1 -1 3.33 -6.48 0.13 0.48
50 50A 50B 50 1 1 -1 2.87 -4.41 0.46 0.56
51 51A 51B 51 1 1 -1 1.52 -1.80 0.07 0.11
52 52A 52B 52 1 1 -1 4.71 -6.19 0.28 0.57
53 53A 53B 53 1 1 -1 4.36 -5.90 -0.20 -0.04
54 54A 54B 54 1 1 -1 3.28 -3.98 0.49 0.58
55 55A 55B 55 1 1 -1 4.19 -6.32 0.41 0.70
56 56A 56B 56 1 1 -1 3.23 -6.41 0.14 0.42
57 57A 57B 57 1 1 -1 5.28 -8.63 0.34 0.80
58 58A 58B 58 1 1 -1 4.15 -5.40 -1.04 -0.96
59 59A 59B 59 1 1 -1 2.85 -2.02 -0.50 -0.70
60 60A 60B 60 1 1 -1 4.87 -4.47 -0.26 -0.18
61 61A 61B 61 1 1 -1 2.91 -8.18 -0.31 -0.19
62 62A 62B 62 1 1 -1 3.53 -9.23 -0.42 -0.40
63 63A 63B 63 1 1 -1 3.80 -8.06 -0.42 0.10
64 64A 64B 64 1 1 -1 3.00 -6.14 -0.34 -0.33
65 65A 65B 65 1 1 -1 3.99 -2.75 -0.42 -0.17
66 66A 66B 66 1 1 -1 3.97 -6.80 -0.61 -0.32
MD -6.80 -0.60 -0.28
MAD 6.80 0.67 0.52
RMSD 7.40 0.83 0.68