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S66 results

Density functional: BMK

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 -0.41 0.30 -0.04
2 02A 02B 02 1 1 -1 5.59 -0.92 0.22 -0.23
3 03A 03B 03 1 1 -1 6.91 -0.70 0.38 0.03
4 04A 04B 04 1 1 -1 8.10 -0.89 0.93 0.16
5 05A 05B 05 1 1 -1 5.76 -1.35 -0.04 -0.39
6 06A 06B 06 1 1 -1 7.55 -1.68 0.09 -0.31
7 07A 07B 07 1 1 -1 8.23 -1.44 0.70 0.12
8 08A 08B 08 1 1 -1 5.01 -0.69 0.14 -0.15
9 09A 09B 09 1 1 -1 3.06 -1.90 -0.43 -0.71
10 10A 10B 10 1 1 -1 4.16 -1.80 0.20 -0.33
11 11A 11B 11 1 1 -1 5.42 -2.14 0.84 0.10
12 12A 12B 12 1 1 -1 7.27 -0.98 0.47 -0.13
13 13A 13B 13 1 1 -1 6.19 -1.95 0.09 -0.26
14 14A 14B 14 1 1 -1 7.45 -2.28 0.03 -0.22
15 15A 15B 15 1 1 -1 8.63 -2.39 0.67 0.24
16 16A 16B 16 1 1 -1 5.12 -1.18 -0.11 -0.35
17 17A 17B 17 1 1 -1 17.18 -1.96 1.07 0.55
18 18A 18B 18 1 1 -1 6.86 -1.00 0.26 -0.04
19 19A 19B 19 1 1 -1 7.41 -1.71 -0.03 -0.23
20 20A 20B 20 1 1 -1 19.09 -0.77 1.75 1.03
21 21A 21B 21 1 1 -1 16.26 -1.45 1.19 0.48
22 22A 22B 22 1 1 -1 19.49 -1.37 1.38 0.76
23 23A 23B 23 1 1 -1 19.19 -1.69 1.19 0.56
24 24A 24B 24 1 1 -1 2.82 -3.66 0.46 1.46
25 25A 25B 25 1 1 -1 3.90 -3.93 0.67 1.45
26 26A 26B 26 1 1 -1 9.83 -5.06 3.16 2.61
27 27A 27B 27 1 1 -1 3.44 -3.95 0.47 1.33
28 28A 28B 28 1 1 -1 5.71 -4.71 1.58 1.95
29 29A 29B 29 1 1 -1 6.82 -4.53 1.77 2.00
30 30A 30B 30 1 1 -1 1.43 -2.40 0.04 0.53
31 31A 31B 31 1 1 -1 3.38 -2.82 0.67 0.63
32 32A 32B 32 1 1 -1 3.74 -2.50 0.62 0.58
33 33A 33B 33 1 1 -1 1.87 -2.48 0.19 0.50
34 34A 34B 34 1 1 -1 3.78 -4.14 1.41 0.71
35 35A 35B 35 1 1 -1 2.61 -3.29 0.36 0.08
36 36A 36B 36 1 1 -1 1.78 -2.72 -0.28 -0.23
37 37A 37B 37 1 1 -1 2.40 -3.07 0.34 0.16
38 38A 38B 38 1 1 -1 3.00 -3.55 0.55 0.24
39 39A 39B 39 1 1 -1 3.58 -3.83 0.81 0.73
40 40A 40B 40 1 1 -1 2.90 -3.13 0.41 0.49
41 41A 41B 41 1 1 -1 4.85 -4.28 2.22 1.45
42 42A 42B 42 1 1 -1 4.14 -4.19 1.36 0.89
43 43A 43B 43 1 1 -1 3.71 -3.70 0.79 0.44
44 44A 44B 44 1 1 -1 2.01 -2.51 0.53 -0.01
45 45A 45B 45 1 1 -1 1.75 -2.42 -0.13 -0.18
46 46A 46B 46 1 1 -1 4.26 -3.75 1.90 0.90
47 47A 47B 47 1 1 -1 2.88 -2.94 0.33 0.22
48 48A 48B 48 1 1 -1 3.54 -2.73 0.77 0.41
49 49A 49B 49 1 1 -1 3.33 -2.84 0.55 0.37
50 50A 50B 50 1 1 -1 2.87 -1.78 0.69 0.24
51 51A 51B 51 1 1 -1 1.52 -1.02 -0.10 -0.28
52 52A 52B 52 1 1 -1 4.71 -2.47 0.62 0.18
53 53A 53B 53 1 1 -1 4.36 -2.10 0.73 0.27
54 54A 54B 54 1 1 -1 3.28 -1.38 0.75 0.26
55 55A 55B 55 1 1 -1 4.19 -2.53 0.72 0.25
56 56A 56B 56 1 1 -1 3.23 -2.65 0.59 0.26
57 57A 57B 57 1 1 -1 5.28 -3.32 1.10 0.82
58 58A 58B 58 1 1 -1 4.15 -1.90 0.15 -0.17
59 59A 59B 59 1 1 -1 2.85 -0.61 0.05 -0.20
60 60A 60B 60 1 1 -1 4.87 -1.05 0.92 0.31
61 61A 61B 61 1 1 -1 2.91 -3.30 0.67 0.08
62 62A 62B 62 1 1 -1 3.53 -3.16 1.28 0.54
63 63A 63B 63 1 1 -1 3.80 -3.01 0.90 0.69
64 64A 64B 64 1 1 -1 3.00 -2.42 0.54 -0.03
65 65A 65B 65 1 1 -1 3.99 -1.05 -0.00 -0.04
66 66A 66B 66 1 1 -1 3.97 -2.47 0.53 0.14
MD -2.39 0.65 0.36
MAD 2.39 0.68 0.50
RMSD 2.65 0.90 0.71