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S66 results

Density functional: τHCTHhyb

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 -0.07 0.51 0.33
2 02A 02B 02 1 1 -1 5.59 -0.54 0.41 0.18
3 03A 03B 03 1 1 -1 6.91 0.02 0.95 0.78
4 04A 04B 04 1 1 -1 8.10 -0.95 0.55 0.16
5 05A 05B 05 1 1 -1 5.76 -0.77 0.39 0.19
6 06A 06B 06 1 1 -1 7.55 -0.64 0.89 0.73
7 07A 07B 07 1 1 -1 8.23 -1.20 0.66 0.37
8 08A 08B 08 1 1 -1 5.01 -0.26 0.47 0.29
9 09A 09B 09 1 1 -1 3.06 -1.13 0.18 0.01
10 10A 10B 10 1 1 -1 4.16 -1.50 0.23 -0.03
11 11A 11B 11 1 1 -1 5.42 -2.43 0.20 -0.21
12 12A 12B 12 1 1 -1 7.27 -0.38 0.81 0.53
13 13A 13B 13 1 1 -1 6.19 -1.83 0.03 -0.20
14 14A 14B 14 1 1 -1 7.45 -1.60 0.52 0.38
15 15A 15B 15 1 1 -1 8.63 -2.47 0.29 0.04
16 16A 16B 16 1 1 -1 5.12 -0.83 0.16 -0.02
17 17A 17B 17 1 1 -1 17.18 -1.67 0.99 0.79
18 18A 18B 18 1 1 -1 6.86 -0.25 0.85 0.72
19 19A 19B 19 1 1 -1 7.41 -0.75 0.78 0.70
20 20A 20B 20 1 1 -1 19.09 -0.15 1.91 1.73
21 21A 21B 21 1 1 -1 16.26 -1.22 1.01 0.74
22 22A 22B 22 1 1 -1 19.49 -0.94 1.40 1.20
23 23A 23B 23 1 1 -1 19.19 -1.40 1.08 0.84
24 24A 24B 24 1 1 -1 2.82 -4.17 -0.28 0.46
25 25A 25B 25 1 1 -1 3.90 -4.55 -0.35 0.40
26 26A 26B 26 1 1 -1 9.83 -7.44 -0.33 -0.10
27 27A 27B 27 1 1 -1 3.44 -4.48 -0.39 0.36
28 28A 28B 28 1 1 -1 5.71 -6.28 -0.68 0.00
29 29A 29B 29 1 1 -1 6.82 -6.26 -0.71 -0.07
30 30A 30B 30 1 1 -1 1.43 -2.42 -0.12 0.27
31 31A 31B 31 1 1 -1 3.38 -3.23 -0.14 0.05
32 32A 32B 32 1 1 -1 3.74 -2.85 -0.17 0.12
33 33A 33B 33 1 1 -1 1.87 -2.56 -0.14 0.22
34 34A 34B 34 1 1 -1 3.78 -5.02 0.09 -0.46
35 35A 35B 35 1 1 -1 2.61 -3.41 0.16 -0.27
36 36A 36B 36 1 1 -1 1.78 -2.30 0.22 -0.03
37 37A 37B 37 1 1 -1 2.40 -3.17 0.15 -0.17
38 38A 38B 38 1 1 -1 3.00 -3.86 0.01 -0.34
39 39A 39B 39 1 1 -1 3.58 -4.33 -0.05 -0.09
40 40A 40B 40 1 1 -1 2.90 -3.31 0.12 0.03
41 41A 41B 41 1 1 -1 4.85 -5.95 -0.09 -0.54
42 42A 42B 42 1 1 -1 4.14 -5.23 -0.17 -0.47
43 43A 43B 43 1 1 -1 3.71 -4.17 0.02 -0.27
44 44A 44B 44 1 1 -1 2.01 -2.53 0.17 -0.15
45 45A 45B 45 1 1 -1 1.75 -2.00 0.05 0.11
46 46A 46B 46 1 1 -1 4.26 -5.01 0.06 -0.57
47 47A 47B 47 1 1 -1 2.88 -2.94 0.05 0.01
48 48A 48B 48 1 1 -1 3.54 -3.07 0.03 -0.10
49 49A 49B 49 1 1 -1 3.33 -2.97 0.09 0.03
50 50A 50B 50 1 1 -1 2.87 -1.80 0.28 0.14
51 51A 51B 51 1 1 -1 1.52 -0.49 0.28 0.22
52 52A 52B 52 1 1 -1 4.71 -2.51 0.21 0.06
53 53A 53B 53 1 1 -1 4.36 -2.26 0.22 0.03
54 54A 54B 54 1 1 -1 3.28 -1.24 0.58 0.39
55 55A 55B 55 1 1 -1 4.19 -2.55 0.28 0.15
56 56A 56B 56 1 1 -1 3.23 -2.72 0.17 0.06
57 57A 57B 57 1 1 -1 5.28 -3.83 0.17 0.10
58 58A 58B 58 1 1 -1 4.15 -1.99 -0.14 -0.32
59 59A 59B 59 1 1 -1 2.85 -0.29 0.26 0.12
60 60A 60B 60 1 1 -1 4.87 -0.93 0.66 0.46
61 61A 61B 61 1 1 -1 2.91 -3.49 0.10 -0.27
62 62A 62B 62 1 1 -1 3.53 -3.85 0.15 -0.32
63 63A 63B 63 1 1 -1 3.80 -3.49 0.02 0.04
64 64A 64B 64 1 1 -1 3.00 -2.42 0.16 -0.12
65 65A 65B 65 1 1 -1 3.99 -0.56 0.39 0.42
66 66A 66B 66 1 1 -1 3.97 -2.64 -0.01 -0.11
MD -2.48 0.25 0.15
MAD 2.48 0.37 0.31
RMSD 3.01 0.52 0.43