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S66 results

Density functional: HSE03

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 0.84 0.67
2 02A 02B 02 1 1 -1 5.59 0.01 0.71 0.49
3 03A 03B 03 1 1 -1 6.91 0.51 1.22 1.03
4 04A 04B 04 1 1 -1 8.10 -0.20 0.87 0.56
5 05A 05B 05 1 1 -1 5.76 -0.23 0.68 0.48
6 06A 06B 06 1 1 -1 7.55 -0.08 1.11 0.92
7 07A 07B 07 1 1 -1 8.23 -0.47 0.93 0.69
8 08A 08B 08 1 1 -1 5.01 0.22 0.78 0.61
9 09A 09B 09 1 1 -1 3.06 -0.64 0.41 0.23
10 10A 10B 10 1 1 -1 4.16 -0.89 0.41 0.20
11 11A 11B 11 1 1 -1 5.42 -1.64 0.36 0.04
12 12A 12B 12 1 1 -1 7.27 0.19 1.05 0.79
13 13A 13B 13 1 1 -1 6.19 -1.12 0.37 0.16
14 14A 14B 14 1 1 -1 7.45 -0.94 0.74 0.60
15 15A 15B 15 1 1 -1 8.63 -1.64 0.53 0.36
16 16A 16B 16 1 1 -1 5.12 -0.25 0.54 0.37
17 17A 17B 17 1 1 -1 17.18 -0.54 1.48 1.37
18 18A 18B 18 1 1 -1 6.86 0.21 1.05 0.92
19 19A 19B 19 1 1 -1 7.41 -0.27 0.95 0.85
20 20A 20B 20 1 1 -1 19.09 0.95 2.41 2.28
21 21A 21B 21 1 1 -1 16.26 -0.11 1.52 1.33
22 22A 22B 22 1 1 -1 19.49 0.22 1.94 1.81
23 23A 23B 23 1 1 -1 19.19 -0.22 1.63 1.47
24 24A 24B 24 1 1 -1 2.82 -3.81 -0.59 0.18
25 25A 25B 25 1 1 -1 3.90 -4.04 -0.64 0.13
26 26A 26B 26 1 1 -1 9.83 -6.32 -0.85 -0.46
27 27A 27B 27 1 1 -1 3.44 -4.01 -0.67 0.10
28 28A 28B 28 1 1 -1 5.71 -5.47 -1.04 -0.33
29 29A 29B 29 1 1 -1 6.82 -5.41 -1.07 -0.40
30 30A 30B 30 1 1 -1 1.43 -2.13 -0.24 0.14
31 31A 31B 31 1 1 -1 3.38 -2.67 -0.24 -0.05
32 32A 32B 32 1 1 -1 3.74 -2.31 -0.29 0.05
33 33A 33B 33 1 1 -1 1.87 -2.21 -0.26 0.08
34 34A 34B 34 1 1 -1 3.78 -4.04 0.01 -0.37
35 35A 35B 35 1 1 -1 2.61 -2.68 0.28 -0.08
36 36A 36B 36 1 1 -1 1.78 -1.79 0.41 0.14
37 37A 37B 37 1 1 -1 2.40 -2.49 0.27 -0.01
38 38A 38B 38 1 1 -1 3.00 -3.07 0.08 -0.18
39 39A 39B 39 1 1 -1 3.58 -3.62 -0.21 -0.12
40 40A 40B 40 1 1 -1 2.90 -2.73 0.09 0.07
41 41A 41B 41 1 1 -1 4.85 -4.97 -0.38 -0.62
42 42A 42B 42 1 1 -1 4.14 -4.38 -0.38 -0.50
43 43A 43B 43 1 1 -1 3.71 -3.44 -0.07 -0.27
44 44A 44B 44 1 1 -1 2.01 -1.95 0.11 -0.06
45 45A 45B 45 1 1 -1 1.75 -1.59 0.02 0.11
46 46A 46B 46 1 1 -1 4.26 -4.02 -0.11 -0.51
47 47A 47B 47 1 1 -1 2.88 -2.39 -0.03 0.06
48 48A 48B 48 1 1 -1 3.54 -2.43 -0.05 -0.01
49 49A 49B 49 1 1 -1 3.33 -2.37 0.03 0.11
50 50A 50B 50 1 1 -1 2.87 -1.26 0.28 0.28
51 51A 51B 51 1 1 -1 1.52 -0.20 0.37 0.36
52 52A 52B 52 1 1 -1 4.71 -1.80 0.30 0.21
53 53A 53B 53 1 1 -1 4.36 -1.60 0.29 0.20
54 54A 54B 54 1 1 -1 3.28 -0.77 0.62 0.44
55 55A 55B 55 1 1 -1 4.19 -1.90 0.27 0.18
56 56A 56B 56 1 1 -1 3.23 -2.12 0.14 0.07
57 57A 57B 57 1 1 -1 5.28 -3.06 0.11 0.11
58 58A 58B 58 1 1 -1 4.15 -1.33 0.09 0.01
59 59A 59B 59 1 1 -1 2.85 0.13 0.53 0.43
60 60A 60B 60 1 1 -1 4.87 -0.28 0.84 0.73
61 61A 61B 61 1 1 -1 2.91 -2.76 0.08 -0.20
62 62A 62B 62 1 1 -1 3.53 -3.03 0.08 -0.23
63 63A 63B 63 1 1 -1 3.80 -2.83 -0.08 -0.00
64 64A 64B 64 1 1 -1 3.00 -1.81 0.14 -0.01
65 65A 65B 65 1 1 -1 3.99 -0.13 0.61 0.64
66 66A 66B 66 1 1 -1 3.97 -2.05 -0.03 -0.09
MD -1.81 0.32 0.28
MAD 1.90 0.54 0.42
RMSD 2.45 0.73 0.61