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S66 results

Density functional: MN12L

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(BJ)
1 01A 01B 01 1 1 -1 4.92 -0.58 -0.52
2 02A 02B 02 1 1 -1 5.59 -1.37 -1.23
3 03A 03B 03 1 1 -1 6.91 -1.35 -1.20
4 04A 04B 04 1 1 -1 8.10 -1.03 -0.80
5 05A 05B 05 1 1 -1 5.76 -1.53 -1.29
6 06A 06B 06 1 1 -1 7.55 -1.72 -1.40
7 07A 07B 07 1 1 -1 8.23 -1.29 -0.86
8 08A 08B 08 1 1 -1 5.01 -0.67 -0.55
9 09A 09B 09 1 1 -1 3.06 -1.44 -1.14
10 10A 10B 10 1 1 -1 4.16 -1.14 -0.79
11 11A 11B 11 1 1 -1 5.42 -1.02 -0.40
12 12A 12B 12 1 1 -1 7.27 -1.62 -1.46
13 13A 13B 13 1 1 -1 6.19 -1.57 -1.07
14 14A 14B 14 1 1 -1 7.45 -1.75 -1.14
15 15A 15B 15 1 1 -1 8.63 -1.39 -0.54
16 16A 16B 16 1 1 -1 5.12 -0.78 -0.54
17 17A 17B 17 1 1 -1 17.18 -2.07 -1.21
18 18A 18B 18 1 1 -1 6.86 -1.69 -1.44
19 19A 19B 19 1 1 -1 7.41 -2.12 -1.66
20 20A 20B 20 1 1 -1 19.09 -1.02 -0.56
21 21A 21B 21 1 1 -1 16.26 -1.65 -1.11
22 22A 22B 22 1 1 -1 19.49 -1.50 -0.87
23 23A 23B 23 1 1 -1 19.19 -1.90 -1.21
24 24A 24B 24 1 1 -1 2.82 -0.28 1.55
25 25A 25B 25 1 1 -1 3.90 -0.41 1.36
26 26A 26B 26 1 1 -1 9.83 -1.02 1.22
27 27A 27B 27 1 1 -1 3.44 -0.42 1.37
28 28A 28B 28 1 1 -1 5.71 -0.34 1.72
29 29A 29B 29 1 1 -1 6.82 -0.60 1.36
30 30A 30B 30 1 1 -1 1.43 -0.16 0.76
31 31A 31B 31 1 1 -1 3.38 -0.50 0.46
32 32A 32B 32 1 1 -1 3.74 -0.42 0.43
33 33A 33B 33 1 1 -1 1.87 -0.26 0.62
34 34A 34B 34 1 1 -1 3.78 0.04 1.63
35 35A 35B 35 1 1 -1 2.61 -0.37 0.91
36 36A 36B 36 1 1 -1 1.78 -0.42 0.62
37 37A 37B 37 1 1 -1 2.40 -0.36 0.87
38 38A 38B 38 1 1 -1 3.00 -1.16 0.19
39 39A 39B 39 1 1 -1 3.58 -0.16 1.44
40 40A 40B 40 1 1 -1 2.90 -0.25 1.14
41 41A 41B 41 1 1 -1 4.85 -0.36 1.48
42 42A 42B 42 1 1 -1 4.14 -0.87 0.83
43 43A 43B 43 1 1 -1 3.71 -0.92 0.52
44 44A 44B 44 1 1 -1 2.01 -0.35 0.42
45 45A 45B 45 1 1 -1 1.75 -0.57 0.12
46 46A 46B 46 1 1 -1 4.26 -0.09 1.33
47 47A 47B 47 1 1 -1 2.88 -1.00 0.19
48 48A 48B 48 1 1 -1 3.54 -1.04 0.08
49 49A 49B 49 1 1 -1 3.33 -0.95 0.23
50 50A 50B 50 1 1 -1 2.87 -0.41 0.22
51 51A 51B 51 1 1 -1 1.52 -0.51 -0.28
52 52A 52B 52 1 1 -1 4.71 -0.82 0.00
53 53A 53B 53 1 1 -1 4.36 -1.01 -0.24
54 54A 54B 54 1 1 -1 3.28 -0.23 0.14
55 55A 55B 55 1 1 -1 4.19 -0.41 0.33
56 56A 56B 56 1 1 -1 3.23 -0.38 0.45
57 57A 57B 57 1 1 -1 5.28 -0.62 0.75
58 58A 58B 58 1 1 -1 4.15 -1.69 -1.02
59 59A 59B 59 1 1 -1 2.85 -0.31 -0.20
60 60A 60B 60 1 1 -1 4.87 -0.43 -0.08
61 61A 61B 61 1 1 -1 2.91 -0.91 0.12
62 62A 62B 62 1 1 -1 3.53 -0.45 0.69
63 63A 63B 63 1 1 -1 3.80 -0.45 0.66
64 64A 64B 64 1 1 -1 3.00 -0.89 -0.21
65 65A 65B 65 1 1 -1 3.99 -0.88 -0.52
66 66A 66B 66 1 1 -1 3.97 -1.16 -0.41
MD -0.86 0.00
MAD 0.87 0.79
RMSD 1.02 0.92