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S66 results

Density functional: HISS

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 0.47 0.84 0.67
2 02A 02B 02 1 1 -1 5.59 0.10 0.73 0.50
3 03A 03B 03 1 1 -1 6.91 0.48 1.12 0.91
4 04A 04B 04 1 1 -1 8.10 0.03 0.95 0.66
5 05A 05B 05 1 1 -1 5.76 -0.16 0.68 0.45
6 06A 06B 06 1 1 -1 7.55 -0.13 0.98 0.73
7 07A 07B 07 1 1 -1 8.23 -0.33 0.94 0.69
8 08A 08B 08 1 1 -1 5.01 0.26 0.76 0.59
9 09A 09B 09 1 1 -1 3.06 -0.63 0.37 0.14
10 10A 10B 10 1 1 -1 4.16 -0.84 0.32 0.09
11 11A 11B 11 1 1 -1 5.42 -1.44 0.36 0.04
12 12A 12B 12 1 1 -1 7.27 0.21 0.97 0.70
13 13A 13B 13 1 1 -1 6.19 -0.94 0.45 0.20
14 14A 14B 14 1 1 -1 7.45 -0.93 0.66 0.46
15 15A 15B 15 1 1 -1 8.63 -1.43 0.60 0.39
16 16A 16B 16 1 1 -1 5.12 -0.15 0.59 0.41
17 17A 17B 17 1 1 -1 17.18 -0.32 1.52 1.42
18 18A 18B 18 1 1 -1 6.86 0.19 0.95 0.79
19 19A 19B 19 1 1 -1 7.41 -0.31 0.82 0.69
20 20A 20B 20 1 1 -1 19.09 1.38 2.65 2.52
21 21A 21B 21 1 1 -1 16.26 0.10 1.54 1.36
22 22A 22B 22 1 1 -1 19.49 0.59 2.12 1.99
23 23A 23B 23 1 1 -1 19.19 0.10 1.74 1.60
24 24A 24B 24 1 1 -1 2.82 -3.64 -0.55 0.18
25 25A 25B 25 1 1 -1 3.90 -3.77 -0.54 0.16
26 26A 26B 26 1 1 -1 9.83 -5.71 -0.66 -0.38
27 27A 27B 27 1 1 -1 3.44 -3.77 -0.59 0.12
28 28A 28B 28 1 1 -1 5.71 -5.01 -0.86 -0.27
29 29A 29B 29 1 1 -1 6.82 -4.91 -0.86 -0.31
30 30A 30B 30 1 1 -1 1.43 -2.05 -0.25 0.07
31 31A 31B 31 1 1 -1 3.38 -2.42 -0.16 -0.04
32 32A 32B 32 1 1 -1 3.74 -2.05 -0.20 0.09
33 33A 33B 33 1 1 -1 1.87 -2.11 -0.27 0.01
34 34A 34B 34 1 1 -1 3.78 -3.83 -0.06 -0.47
35 35A 35B 35 1 1 -1 2.61 -2.57 0.24 -0.14
36 36A 36B 36 1 1 -1 1.78 -1.76 0.37 0.06
37 37A 37B 37 1 1 -1 2.40 -2.40 0.24 -0.08
38 38A 38B 38 1 1 -1 3.00 -2.96 0.01 -0.28
39 39A 39B 39 1 1 -1 3.58 -3.38 -0.20 -0.11
40 40A 40B 40 1 1 -1 2.90 -2.55 0.13 0.11
41 41A 41B 41 1 1 -1 4.85 -4.63 -0.38 -0.63
42 42A 42B 42 1 1 -1 4.14 -4.13 -0.41 -0.54
43 43A 43B 43 1 1 -1 3.71 -3.21 -0.06 -0.28
44 44A 44B 44 1 1 -1 2.01 -1.86 0.03 -0.14
45 45A 45B 45 1 1 -1 1.75 -1.53 -0.02 0.04
46 46A 46B 46 1 1 -1 4.26 -3.76 -0.17 -0.57
47 47A 47B 47 1 1 -1 2.88 -2.17 -0.00 0.14
48 48A 48B 48 1 1 -1 3.54 -2.16 -0.01 0.08
49 49A 49B 49 1 1 -1 3.33 -2.10 0.09 0.22
50 50A 50B 50 1 1 -1 2.87 -1.01 0.34 0.39
51 51A 51B 51 1 1 -1 1.52 -0.16 0.34 0.34
52 52A 52B 52 1 1 -1 4.71 -1.48 0.44 0.33
53 53A 53B 53 1 1 -1 4.36 -1.37 0.36 0.26
54 54A 54B 54 1 1 -1 3.28 -0.58 0.70 0.46
55 55A 55B 55 1 1 -1 4.19 -1.68 0.32 0.17
56 56A 56B 56 1 1 -1 3.23 -1.93 0.17 0.06
57 57A 57B 57 1 1 -1 5.28 -2.72 0.24 0.20
58 58A 58B 58 1 1 -1 4.15 -1.14 0.13 0.10
59 59A 59B 59 1 1 -1 2.85 0.21 0.57 0.47
60 60A 60B 60 1 1 -1 4.87 -0.09 0.88 0.78
61 61A 61B 61 1 1 -1 2.91 -2.61 0.04 -0.30
62 62A 62B 62 1 1 -1 3.53 -2.87 0.01 -0.32
63 63A 63B 63 1 1 -1 3.80 -2.50 0.04 0.08
64 64A 64B 64 1 1 -1 3.00 -1.65 0.12 -0.03
65 65A 65B 65 1 1 -1 3.99 -0.09 0.59 0.62
66 66A 66B 66 1 1 -1 3.97 -1.91 -0.06 -0.15
MD -1.63 0.34 0.28
MAD 1.76 0.54 0.43
RMSD 2.27 0.74 0.63