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S66 results

Density functional: HCTH

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 -0.55 0.36 0.42
2 02A 02B 02 1 1 -1 5.59 -1.14 0.30 0.40
3 03A 03B 03 1 1 -1 6.91 -0.83 0.53 0.76
4 04A 04B 04 1 1 -1 8.10 -2.13 0.14 0.20
5 05A 05B 05 1 1 -1 5.76 -1.26 0.37 0.52
6 06A 06B 06 1 1 -1 7.55 -1.36 0.86 1.06
7 07A 07B 07 1 1 -1 8.23 -2.32 0.32 0.46
8 08A 08B 08 1 1 -1 5.01 -0.68 0.36 0.46
9 09A 09B 09 1 1 -1 3.06 -0.86 0.97 0.93
10 10A 10B 10 1 1 -1 4.16 -1.85 0.66 0.69
11 11A 11B 11 1 1 -1 5.42 -3.17 0.54 0.36
12 12A 12B 12 1 1 -1 7.27 -1.33 0.51 0.68
13 13A 13B 13 1 1 -1 6.19 -2.30 0.21 0.25
14 14A 14B 14 1 1 -1 7.45 -2.30 0.55 0.82
15 15A 15B 15 1 1 -1 8.63 -3.45 0.25 0.31
16 16A 16B 16 1 1 -1 5.12 -1.00 0.31 0.37
17 17A 17B 17 1 1 -1 17.18 -4.53 -0.89 -0.34
18 18A 18B 18 1 1 -1 6.86 -0.98 0.59 0.87
19 19A 19B 19 1 1 -1 7.41 -1.43 0.63 0.98
20 20A 20B 20 1 1 -1 19.09 -3.94 -0.83 -0.10
21 21A 21B 21 1 1 -1 16.26 -3.99 -0.72 -0.33
22 22A 22B 22 1 1 -1 19.49 -4.38 -1.02 -0.36
23 23A 23B 23 1 1 -1 19.19 -4.39 -0.88 -0.36
24 24A 24B 24 1 1 -1 2.82 -4.72 0.37 0.51
25 25A 25B 25 1 1 -1 3.90 -5.33 0.41 0.45
26 26A 26B 26 1 1 -1 9.83 -9.78 0.54 -0.09
27 27A 27B 27 1 1 -1 3.44 -5.13 0.36 0.43
28 28A 28B 28 1 1 -1 5.71 -7.96 -0.11 -0.25
29 29A 29B 29 1 1 -1 6.82 -7.94 -0.06 -0.24
30 30A 30B 30 1 1 -1 1.43 -2.57 0.47 0.54
31 31A 31B 31 1 1 -1 3.38 -3.84 0.54 0.39
32 32A 32B 32 1 1 -1 3.74 -3.50 0.45 0.33
33 33A 33B 33 1 1 -1 1.87 -2.84 0.51 0.51
34 34A 34B 34 1 1 -1 3.78 -5.25 1.49 1.20
35 35A 35B 35 1 1 -1 2.61 -3.26 1.05 1.11
36 36A 36B 36 1 1 -1 1.78 -1.76 1.01 1.30
37 37A 37B 37 1 1 -1 2.40 -3.06 0.97 1.07
38 38A 38B 38 1 1 -1 3.00 -3.83 1.11 1.04
39 39A 39B 39 1 1 -1 3.58 -4.93 0.75 0.58
40 40A 40B 40 1 1 -1 2.90 -3.53 0.71 0.78
41 41A 41B 41 1 1 -1 4.85 -7.03 0.98 0.41
42 42A 42B 42 1 1 -1 4.14 -5.90 0.92 0.54
43 43A 43B 43 1 1 -1 3.71 -4.51 0.91 0.74
44 44A 44B 44 1 1 -1 2.01 -2.31 1.45 1.12
45 45A 45B 45 1 1 -1 1.75 -1.62 1.23 1.12
46 46A 46B 46 1 1 -1 4.26 -5.59 1.36 0.75
47 47A 47B 47 1 1 -1 2.88 -3.24 0.74 0.68
48 48A 48B 48 1 1 -1 3.54 -3.53 0.75 0.52
49 49A 49B 49 1 1 -1 3.33 -3.39 0.74 0.61
50 50A 50B 50 1 1 -1 2.87 -2.07 1.03 0.78
51 51A 51B 51 1 1 -1 1.52 -0.25 0.91 0.85
52 52A 52B 52 1 1 -1 4.71 -3.41 0.41 0.57
53 53A 53B 53 1 1 -1 4.36 -2.85 0.60 0.55
54 54A 54B 54 1 1 -1 3.28 -1.64 1.05 1.01
55 55A 55B 55 1 1 -1 4.19 -3.11 0.96 0.96
56 56A 56B 56 1 1 -1 3.23 -3.08 0.97 0.84
57 57A 57B 57 1 1 -1 5.28 -4.74 0.71 0.73
58 58A 58B 58 1 1 -1 4.15 -2.43 0.03 0.16
59 59A 59B 59 1 1 -1 2.85 -0.24 0.59 0.53
60 60A 60B 60 1 1 -1 4.87 -1.94 0.54 0.64
61 61A 61B 61 1 1 -1 2.91 -3.37 1.51 1.14
62 62A 62B 62 1 1 -1 3.53 -4.10 1.36 0.89
63 63A 63B 63 1 1 -1 3.80 -4.19 0.68 0.45
64 64A 64B 64 1 1 -1 3.00 -2.43 1.27 0.86
65 65A 65B 65 1 1 -1 3.99 -0.83 0.45 0.70
66 66A 66B 66 1 1 -1 3.97 -3.12 0.62 0.61
MD -3.19 0.57 0.57
MAD 3.19 0.70 0.63
RMSD 3.71 0.79 0.70