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S66 results

Density functional: MN12SX

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 -0.24 -0.16
2 02A 02B 02 1 1 -1 5.59 -0.81 -0.64
3 03A 03B 03 1 1 -1 6.91 -1.03 -0.83
4 04A 04B 04 1 1 -1 8.10 -0.78 -0.49
5 05A 05B 05 1 1 -1 5.76 -0.93 -0.63
6 06A 06B 06 1 1 -1 7.55 -1.27 -0.87
7 07A 07B 07 1 1 -1 8.23 -0.93 -0.42
8 08A 08B 08 1 1 -1 5.01 -0.30 -0.15
9 09A 09B 09 1 1 -1 3.06 -0.92 -0.54
10 10A 10B 10 1 1 -1 4.16 -0.86 -0.41
11 11A 11B 11 1 1 -1 5.42 -0.87 -0.13
12 12A 12B 12 1 1 -1 7.27 -1.14 -0.93
13 13A 13B 13 1 1 -1 6.19 -1.03 -0.44
14 14A 14B 14 1 1 -1 7.45 -1.29 -0.57
15 15A 15B 15 1 1 -1 8.63 -1.27 -0.30
16 16A 16B 16 1 1 -1 5.12 -0.38 -0.09
17 17A 17B 17 1 1 -1 17.18 -1.75 -0.80
18 18A 18B 18 1 1 -1 6.86 -1.28 -0.98
19 19A 19B 19 1 1 -1 7.41 -1.58 -1.05
20 20A 20B 20 1 1 -1 19.09 -1.14 -0.59
21 21A 21B 21 1 1 -1 16.26 -1.40 -0.77
22 22A 22B 22 1 1 -1 19.49 -1.41 -0.69
23 23A 23B 23 1 1 -1 19.19 -1.60 -0.82
24 24A 24B 24 1 1 -1 2.82 -0.76 1.24
25 25A 25B 25 1 1 -1 3.90 -0.95 1.02
26 26A 26B 26 1 1 -1 9.83 -1.81 0.75
27 27A 27B 27 1 1 -1 3.44 -0.96 1.03
28 28A 28B 28 1 1 -1 5.71 -1.27 1.06
29 29A 29B 29 1 1 -1 6.82 -1.45 0.79
30 30A 30B 30 1 1 -1 1.43 -0.27 0.78
31 31A 31B 31 1 1 -1 3.38 -0.60 0.54
32 32A 32B 32 1 1 -1 3.74 -0.46 0.53
33 33A 33B 33 1 1 -1 1.87 -0.40 0.63
34 34A 34B 34 1 1 -1 3.78 -1.11 0.71
35 35A 35B 35 1 1 -1 2.61 -1.09 0.33
36 36A 36B 36 1 1 -1 1.78 -0.97 0.16
37 37A 37B 37 1 1 -1 2.40 -1.04 0.32
38 38A 38B 38 1 1 -1 3.00 -1.50 0.01
39 39A 39B 39 1 1 -1 3.58 -1.01 0.76
40 40A 40B 40 1 1 -1 2.90 -0.84 0.68
41 41A 41B 41 1 1 -1 4.85 -1.65 0.45
42 42A 42B 42 1 1 -1 4.14 -1.71 0.20
43 43A 43B 43 1 1 -1 3.71 -1.36 0.25
44 44A 44B 44 1 1 -1 2.01 -0.69 0.20
45 45A 45B 45 1 1 -1 1.75 -0.56 0.24
46 46A 46B 46 1 1 -1 4.26 -1.15 0.50
47 47A 47B 47 1 1 -1 2.88 -1.10 0.18
48 48A 48B 48 1 1 -1 3.54 -1.17 0.04
49 49A 49B 49 1 1 -1 3.33 -1.09 0.18
50 50A 50B 50 1 1 -1 2.87 -0.50 0.20
51 51A 51B 51 1 1 -1 1.52 -0.30 -0.05
52 52A 52B 52 1 1 -1 4.71 -0.89 0.04
53 53A 53B 53 1 1 -1 4.36 -0.95 -0.08
54 54A 54B 54 1 1 -1 3.28 -0.22 0.25
55 55A 55B 55 1 1 -1 4.19 -0.61 0.28
56 56A 56B 56 1 1 -1 3.23 -0.59 0.40
57 57A 57B 57 1 1 -1 5.28 -0.97 0.57
58 58A 58B 58 1 1 -1 4.15 -1.45 -0.74
59 59A 59B 59 1 1 -1 2.85 -0.10 0.03
60 60A 60B 60 1 1 -1 4.87 -0.36 0.05
61 61A 61B 61 1 1 -1 2.91 -1.20 -0.00
62 62A 62B 62 1 1 -1 3.53 -1.07 0.25
63 63A 63B 63 1 1 -1 3.80 -0.73 0.55
64 64A 64B 64 1 1 -1 3.00 -0.73 0.06
65 65A 65B 65 1 1 -1 3.99 -0.72 -0.33
66 66A 66B 66 1 1 -1 3.97 -1.01 -0.14
MD -0.96 0.02
MAD 0.96 0.47
RMSD 1.04 0.57