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S66 results

Density functional: M062X

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 0.29 0.31
2 02A 02B 02 1 1 -1 5.59 0.13 0.18
3 03A 03B 03 1 1 -1 6.91 -0.01 0.06
4 04A 04B 04 1 1 -1 8.10 0.39 0.49
5 05A 05B 05 1 1 -1 5.76 -0.03 0.10
6 06A 06B 06 1 1 -1 7.55 -0.05 0.08
7 07A 07B 07 1 1 -1 8.23 0.20 0.40
8 08A 08B 08 1 1 -1 5.01 0.18 0.25
9 09A 09B 09 1 1 -1 3.06 -0.28 -0.14
10 10A 10B 10 1 1 -1 4.16 -0.05 0.11
11 11A 11B 11 1 1 -1 5.42 0.07 0.35
12 12A 12B 12 1 1 -1 7.27 0.21 0.27
13 13A 13B 13 1 1 -1 6.19 -0.15 0.10
14 14A 14B 14 1 1 -1 7.45 -0.29 -0.00
15 15A 15B 15 1 1 -1 8.63 -0.29 0.13
16 16A 16B 16 1 1 -1 5.12 -0.01 0.14
17 17A 17B 17 1 1 -1 17.18 -0.63 -0.25
18 18A 18B 18 1 1 -1 6.86 -0.24 -0.13
19 19A 19B 19 1 1 -1 7.41 -0.42 -0.21
20 20A 20B 20 1 1 -1 19.09 0.64 0.81
21 21A 21B 21 1 1 -1 16.26 -0.18 0.03
22 22A 22B 22 1 1 -1 19.49 0.01 0.28
23 23A 23B 23 1 1 -1 19.19 -0.28 0.02
24 24A 24B 24 1 1 -1 2.82 -0.51 0.04
25 25A 25B 25 1 1 -1 3.90 -0.45 0.03
26 26A 26B 26 1 1 -1 9.83 0.06 0.65
27 27A 27B 27 1 1 -1 3.44 -0.45 0.06
28 28A 28B 28 1 1 -1 5.71 -0.10 0.47
29 29A 29B 29 1 1 -1 6.82 -0.24 0.29
30 30A 30B 30 1 1 -1 1.43 -0.15 0.14
31 31A 31B 31 1 1 -1 3.38 0.01 0.30
32 32A 32B 32 1 1 -1 3.74 -0.05 0.14
33 33A 33B 33 1 1 -1 1.87 -0.09 0.17
34 34A 34B 34 1 1 -1 3.78 -0.34 0.46
35 35A 35B 35 1 1 -1 2.61 -0.53 0.20
36 36A 36B 36 1 1 -1 1.78 -0.71 -0.07
37 37A 37B 37 1 1 -1 2.40 -0.58 0.08
38 38A 38B 38 1 1 -1 3.00 -0.84 -0.19
39 39A 39B 39 1 1 -1 3.58 -0.32 0.29
40 40A 40B 40 1 1 -1 2.90 -0.44 0.21
41 41A 41B 41 1 1 -1 4.85 -0.25 0.51
42 42A 42B 42 1 1 -1 4.14 -0.56 0.12
43 43A 43B 43 1 1 -1 3.71 -0.50 0.19
44 44A 44B 44 1 1 -1 2.01 -0.14 0.19
45 45A 45B 45 1 1 -1 1.75 -0.20 0.03
46 46A 46B 46 1 1 -1 4.26 -0.01 0.64
47 47A 47B 47 1 1 -1 2.88 -0.49 -0.05
48 48A 48B 48 1 1 -1 3.54 -0.51 -0.11
49 49A 49B 49 1 1 -1 3.33 -0.50 -0.07
50 50A 50B 50 1 1 -1 2.87 -0.18 -0.02
51 51A 51B 51 1 1 -1 1.52 -0.21 -0.16
52 52A 52B 52 1 1 -1 4.71 -0.01 0.31
53 53A 53B 53 1 1 -1 4.36 -0.18 0.13
54 54A 54B 54 1 1 -1 3.28 0.40 0.54
55 55A 55B 55 1 1 -1 4.19 0.16 0.42
56 56A 56B 56 1 1 -1 3.23 0.00 0.30
57 57A 57B 57 1 1 -1 5.28 -0.17 0.34
58 58A 58B 58 1 1 -1 4.15 -0.69 -0.39
59 59A 59B 59 1 1 -1 2.85 -0.06 -0.02
60 60A 60B 60 1 1 -1 4.87 0.32 0.41
61 61A 61B 61 1 1 -1 2.91 -0.26 0.22
62 62A 62B 62 1 1 -1 3.53 -0.15 0.37
63 63A 63B 63 1 1 -1 3.80 -0.03 0.36
64 64A 64B 64 1 1 -1 3.00 -0.19 0.07
65 65A 65B 65 1 1 -1 3.99 -0.16 -0.02
66 66A 66B 66 1 1 -1 3.97 -0.22 0.05
MD -0.17 0.17
MAD 0.26 0.22
RMSD 0.33 0.28