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S66 results

Density functional: M06

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)
1 01A 01B 01 1 1 -1 4.92 -0.12 0.01
2 02A 02B 02 1 1 -1 5.59 -0.43 -0.19
3 03A 03B 03 1 1 -1 6.91 -0.42 -0.14
4 04A 04B 04 1 1 -1 8.10 -0.22 0.08
5 05A 05B 05 1 1 -1 5.76 -0.63 -0.23
6 06A 06B 06 1 1 -1 7.55 -0.25 0.27
7 07A 07B 07 1 1 -1 8.23 -0.27 0.29
8 08A 08B 08 1 1 -1 5.01 -0.25 -0.03
9 09A 09B 09 1 1 -1 3.06 -0.60 -0.09
10 10A 10B 10 1 1 -1 4.16 -0.24 0.25
11 11A 11B 11 1 1 -1 5.42 -0.21 0.59
12 12A 12B 12 1 1 -1 7.27 -0.17 0.09
13 13A 13B 13 1 1 -1 6.19 -0.56 0.16
14 14A 14B 14 1 1 -1 7.45 -0.49 0.34
15 15A 15B 15 1 1 -1 8.63 -0.66 0.38
16 16A 16B 16 1 1 -1 5.12 -0.43 -0.04
17 17A 17B 17 1 1 -1 17.18 -1.10 -0.24
18 18A 18B 18 1 1 -1 6.86 -0.67 -0.33
19 19A 19B 19 1 1 -1 7.41 -0.86 -0.28
20 20A 20B 20 1 1 -1 19.09 0.17 0.60
21 21A 21B 21 1 1 -1 16.26 -0.43 0.13
22 22A 22B 22 1 1 -1 19.49 -0.49 0.14
23 23A 23B 23 1 1 -1 19.19 -0.87 -0.17
24 24A 24B 24 1 1 -1 2.82 -1.10 0.65
25 25A 25B 25 1 1 -1 3.90 -1.31 0.40
26 26A 26B 26 1 1 -1 9.83 -2.00 0.29
27 27A 27B 27 1 1 -1 3.44 -1.23 0.49
28 28A 28B 28 1 1 -1 5.71 -1.97 0.09
29 29A 29B 29 1 1 -1 6.82 -2.18 -0.23
30 30A 30B 30 1 1 -1 1.43 -0.59 0.41
31 31A 31B 31 1 1 -1 3.38 -1.11 -0.01
32 32A 32B 32 1 1 -1 3.74 -1.08 -0.29
33 33A 33B 33 1 1 -1 1.87 -0.64 0.32
34 34A 34B 34 1 1 -1 3.78 0.21 2.19
35 35A 35B 35 1 1 -1 2.61 0.04 1.69
36 36A 36B 36 1 1 -1 1.78 -0.02 1.38
37 37A 37B 37 1 1 -1 2.40 0.14 1.71
38 38A 38B 38 1 1 -1 3.00 -0.21 1.45
39 39A 39B 39 1 1 -1 3.58 -0.88 0.79
40 40A 40B 40 1 1 -1 2.90 -0.73 0.82
41 41A 41B 41 1 1 -1 4.85 -1.07 1.04
42 42A 42B 42 1 1 -1 4.14 -1.17 0.74
43 43A 43B 43 1 1 -1 3.71 -1.21 0.50
44 44A 44B 44 1 1 -1 2.01 -0.10 0.78
45 45A 45B 45 1 1 -1 1.75 -0.14 0.62
46 46A 46B 46 1 1 -1 4.26 -0.42 1.30
47 47A 47B 47 1 1 -1 2.88 -1.15 -0.05
48 48A 48B 48 1 1 -1 3.54 -1.27 -0.27
49 49A 49B 49 1 1 -1 3.33 -1.23 -0.14
50 50A 50B 50 1 1 -1 2.87 -1.01 -0.49
51 51A 51B 51 1 1 -1 1.52 -0.46 -0.27
52 52A 52B 52 1 1 -1 4.71 -0.92 -0.02
53 53A 53B 53 1 1 -1 4.36 -0.98 -0.17
54 54A 54B 54 1 1 -1 3.28 -0.35 0.21
55 55A 55B 55 1 1 -1 4.19 -0.78 0.14
56 56A 56B 56 1 1 -1 3.23 -0.85 0.17
57 57A 57B 57 1 1 -1 5.28 -1.24 0.26
58 58A 58B 58 1 1 -1 4.15 -0.93 -0.32
59 59A 59B 59 1 1 -1 2.85 -0.40 -0.26
60 60A 60B 60 1 1 -1 4.87 -0.35 -0.05
61 61A 61B 61 1 1 -1 2.91 -0.34 1.01
62 62A 62B 62 1 1 -1 3.53 -0.40 1.02
63 63A 63B 63 1 1 -1 3.80 -1.03 0.21
64 64A 64B 64 1 1 -1 3.00 -0.59 0.19
65 65A 65B 65 1 1 -1 3.99 -0.31 0.04
66 66A 66B 66 1 1 -1 3.97 -0.43 0.43
MD -0.67 0.31
MAD 0.68 0.44
RMSD 0.83 0.63