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S66 results

Density functional: τHCTH

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 -0.27 0.67 0.42
2 02A 02B 02 1 1 -1 5.59 -0.90 0.56 0.28
3 03A 03B 03 1 1 -1 6.91 -0.15 1.26 1.06
4 04A 04B 04 1 1 -1 8.10 -1.78 0.42 0.04
5 05A 05B 05 1 1 -1 5.76 -1.08 0.62 0.38
6 06A 06B 06 1 1 -1 7.55 -0.92 1.38 1.13
7 07A 07B 07 1 1 -1 8.23 -1.94 0.72 0.40
8 08A 08B 08 1 1 -1 5.01 -0.45 0.64 0.42
9 09A 09B 09 1 1 -1 3.06 -1.29 0.67 0.34
10 10A 10B 10 1 1 -1 4.16 -2.05 0.56 0.16
11 11A 11B 11 1 1 -1 5.42 -3.46 0.28 -0.25
12 12A 12B 12 1 1 -1 7.27 -0.80 1.03 0.71
13 13A 13B 13 1 1 -1 6.19 -2.52 0.13 -0.21
14 14A 14B 14 1 1 -1 7.45 -2.13 0.95 0.67
15 15A 15B 15 1 1 -1 8.63 -3.46 0.41 0.04
16 16A 16B 16 1 1 -1 5.12 -1.12 0.29 0.05
17 17A 17B 17 1 1 -1 17.18 -2.75 0.93 0.84
18 18A 18B 18 1 1 -1 6.86 -0.41 1.15 1.09
19 19A 19B 19 1 1 -1 7.41 -0.94 1.18 1.16
20 20A 20B 20 1 1 -1 19.09 -1.26 1.77 1.74
21 21A 21B 21 1 1 -1 16.26 -2.24 0.97 0.76
22 22A 22B 22 1 1 -1 19.49 -2.09 1.24 1.19
23 23A 23B 23 1 1 -1 19.19 -2.51 0.99 0.86
24 24A 24B 24 1 1 -1 2.82 -5.30 -0.06 0.51
25 25A 25B 25 1 1 -1 3.90 -5.89 -0.15 0.45
26 26A 26B 26 1 1 -1 9.83 -10.54 -0.71 -0.50
27 27A 27B 27 1 1 -1 3.44 -5.72 -0.16 0.43
28 28A 28B 28 1 1 -1 5.71 -8.59 -0.95 -0.29
29 29A 29B 29 1 1 -1 6.82 -8.62 -0.98 -0.36
30 30A 30B 30 1 1 -1 1.43 -3.05 0.07 0.36
31 31A 31B 31 1 1 -1 3.38 -4.39 -0.09 0.04
32 32A 32B 32 1 1 -1 3.74 -3.93 -0.22 0.11
33 33A 33B 33 1 1 -1 1.87 -3.31 0.06 0.32
34 34A 34B 34 1 1 -1 3.78 -6.60 0.74 -0.43
35 35A 35B 35 1 1 -1 2.61 -4.25 0.70 -0.10
36 36A 36B 36 1 1 -1 1.78 -2.61 0.81 0.31
37 37A 37B 37 1 1 -1 2.40 -3.93 0.73 0.02
38 38A 38B 38 1 1 -1 3.00 -4.82 0.68 -0.15
39 39A 39B 39 1 1 -1 3.58 -5.63 0.24 -0.02
40 40A 40B 40 1 1 -1 2.90 -4.16 0.42 0.20
41 41A 41B 41 1 1 -1 4.85 -8.13 -0.03 -0.76
42 42A 42B 42 1 1 -1 4.14 -6.94 0.01 -0.52
43 43A 43B 43 1 1 -1 3.71 -5.44 0.24 -0.20
44 44A 44B 44 1 1 -1 2.01 -3.23 0.67 0.05
45 45A 45B 45 1 1 -1 1.75 -2.39 0.52 0.42
46 46A 46B 46 1 1 -1 4.26 -6.84 0.27 -0.72
47 47A 47B 47 1 1 -1 2.88 -3.71 0.32 0.23
48 48A 48B 48 1 1 -1 3.54 -3.99 0.25 0.05
49 49A 49B 49 1 1 -1 3.33 -3.81 0.34 0.21
50 50A 50B 50 1 1 -1 2.87 -2.41 0.52 0.34
51 51A 51B 51 1 1 -1 1.52 -0.49 0.63 0.55
52 52A 52B 52 1 1 -1 4.71 -3.53 0.29 0.15
53 53A 53B 53 1 1 -1 4.36 -3.11 0.37 0.11
54 54A 54B 54 1 1 -1 3.28 -1.85 0.83 0.57
55 55A 55B 55 1 1 -1 4.19 -3.52 0.55 0.33
56 56A 56B 56 1 1 -1 3.23 -3.63 0.47 0.22
57 57A 57B 57 1 1 -1 5.28 -5.20 0.40 0.15
58 58A 58B 58 1 1 -1 4.15 -2.54 0.03 -0.19
59 59A 59B 59 1 1 -1 2.85 -0.39 0.44 0.23
60 60A 60B 60 1 1 -1 4.87 -1.60 0.71 0.57
61 61A 61B 61 1 1 -1 2.91 -4.50 0.52 -0.09
62 62A 62B 62 1 1 -1 3.53 -5.14 0.47 -0.30
63 63A 63B 63 1 1 -1 3.80 -4.74 0.04 0.04
64 64A 64B 64 1 1 -1 3.00 -3.17 0.45 0.05
65 65A 65B 65 1 1 -1 3.99 -0.65 0.69 0.73
66 66A 66B 66 1 1 -1 3.97 -3.54 0.23 0.03
MD -3.37 0.46 0.25
MAD 3.37 0.56 0.40
RMSD 4.05 0.67 0.53