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S66 results

Density functional: N12

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 0.07 0.97
2 02A 02B 02 1 1 -1 5.59 -0.50 0.96
3 03A 03B 03 1 1 -1 6.91 -0.03 1.39
4 04A 04B 04 1 1 -1 8.10 -1.02 1.22
5 05A 05B 05 1 1 -1 5.76 -0.80 0.97
6 06A 06B 06 1 1 -1 7.55 -1.07 1.31
7 07A 07B 07 1 1 -1 8.23 -1.46 1.33
8 08A 08B 08 1 1 -1 5.01 -0.23 0.88
9 09A 09B 09 1 1 -1 3.06 -1.74 0.31
10 10A 10B 10 1 1 -1 4.16 -2.29 0.32
11 11A 11B 11 1 1 -1 5.42 -3.38 0.57
12 12A 12B 12 1 1 -1 7.27 -0.53 1.29
13 13A 13B 13 1 1 -1 6.19 -2.39 0.44
14 14A 14B 14 1 1 -1 7.45 -2.41 0.80
15 15A 15B 15 1 1 -1 8.63 -3.36 0.79
16 16A 16B 16 1 1 -1 5.12 -1.00 0.50
17 17A 17B 17 1 1 -1 17.18 -1.44 2.49
18 18A 18B 18 1 1 -1 6.86 -0.27 1.40
19 19A 19B 19 1 1 -1 7.41 -0.97 1.35
20 20A 20B 20 1 1 -1 19.09 0.58 3.65
21 21A 21B 21 1 1 -1 16.26 -1.13 2.20
22 22A 22B 22 1 1 -1 19.49 -0.32 3.16
23 23A 23B 23 1 1 -1 19.19 -1.15 2.53
24 24A 24B 24 1 1 -1 2.82 -6.65 -0.66
25 25A 25B 25 1 1 -1 3.90 -6.79 -0.29
26 26A 26B 26 1 1 -1 9.83 -9.91 1.06
27 27A 27B 27 1 1 -1 3.44 -6.73 -0.42
28 28A 28B 28 1 1 -1 5.71 -8.68 -0.03
29 29A 29B 29 1 1 -1 6.82 -8.56 0.01
30 30A 30B 30 1 1 -1 1.43 -4.12 -0.57
31 31A 31B 31 1 1 -1 3.38 -4.97 -0.20
32 32A 32B 32 1 1 -1 3.74 -4.47 -0.36
33 33A 33B 33 1 1 -1 1.87 -4.22 -0.45
34 34A 34B 34 1 1 -1 3.78 -7.54 0.10
35 35A 35B 35 1 1 -1 2.61 -5.24 0.03
36 36A 36B 36 1 1 -1 1.78 -3.92 -0.20
37 37A 37B 37 1 1 -1 2.40 -4.98 -0.04
38 38A 38B 38 1 1 -1 3.00 -5.77 0.03
39 39A 39B 39 1 1 -1 3.58 -6.25 0.20
40 40A 40B 40 1 1 -1 2.90 -5.17 -0.07
41 41A 41B 41 1 1 -1 4.85 -8.46 0.40
42 42A 42B 42 1 1 -1 4.14 -7.26 0.38
43 43A 43B 43 1 1 -1 3.71 -6.02 0.24
44 44A 44B 44 1 1 -1 2.01 -4.10 -0.05
45 45A 45B 45 1 1 -1 1.75 -3.56 -0.42
46 46A 46B 46 1 1 -1 4.26 -7.24 0.35
47 47A 47B 47 1 1 -1 2.88 -4.42 0.04
48 48A 48B 48 1 1 -1 3.54 -4.41 0.21
49 49A 49B 49 1 1 -1 3.33 -4.39 0.18
50 50A 50B 50 1 1 -1 2.87 -2.87 0.28
51 51A 51B 51 1 1 -1 1.52 -1.12 0.05
52 52A 52B 52 1 1 -1 4.71 -3.64 0.48
53 53A 53B 53 1 1 -1 4.36 -3.43 0.29
54 54A 54B 54 1 1 -1 3.28 -2.12 0.70
55 55A 55B 55 1 1 -1 4.19 -3.78 0.55
56 56A 56B 56 1 1 -1 3.23 -4.10 0.32
57 57A 57B 57 1 1 -1 5.28 -5.72 0.36
58 58A 58B 58 1 1 -1 4.15 -2.77 -0.08
59 59A 59B 59 1 1 -1 2.85 -0.46 0.37
60 60A 60B 60 1 1 -1 4.87 -1.62 0.78
61 61A 61B 61 1 1 -1 2.91 -5.27 0.18
62 62A 62B 62 1 1 -1 3.53 -5.74 0.28
63 63A 63B 63 1 1 -1 3.80 -5.27 0.07
64 64A 64B 64 1 1 -1 3.00 -3.77 0.13
65 65A 65B 65 1 1 -1 3.99 -1.02 0.41
66 66A 66B 66 1 1 -1 3.97 -3.94 0.07
MD -3.60 0.54
MAD 3.62 0.66
RMSD 4.39 0.99