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S66 results

Density functional: SCAN

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) D3(BJ)
1 01A 01B 01 1 1 -1 4.92 0.61 0.74 0.73
2 02A 02B 02 1 1 -1 5.59 0.47 0.72 0.69
3 03A 03B 03 1 1 -1 6.91 0.57 0.86 0.82
4 04A 04B 04 1 1 -1 8.10 0.58 0.88 0.91
5 05A 05B 05 1 1 -1 5.76 0.31 0.70 0.64
6 06A 06B 06 1 1 -1 7.55 0.40 0.92 0.86
7 07A 07B 07 1 1 -1 8.23 0.47 1.03 1.00
8 08A 08B 08 1 1 -1 5.01 0.51 0.73 0.70
9 09A 09B 09 1 1 -1 3.06 -0.15 0.37 0.27
10 10A 10B 10 1 1 -1 4.16 -0.22 0.28 0.29
11 11A 11B 11 1 1 -1 5.42 -0.31 0.50 0.47
12 12A 12B 12 1 1 -1 7.27 0.80 1.07 1.07
13 13A 13B 13 1 1 -1 6.19 -0.35 0.38 0.27
14 14A 14B 14 1 1 -1 7.45 -0.27 0.56 0.49
15 15A 15B 15 1 1 -1 8.63 -0.56 0.49 0.41
16 16A 16B 16 1 1 -1 5.12 0.01 0.41 0.33
17 17A 17B 17 1 1 -1 17.18 0.27 1.12 1.16
18 18A 18B 18 1 1 -1 6.86 0.34 0.68 0.66
19 19A 19B 19 1 1 -1 7.41 0.09 0.67 0.62
20 20A 20B 20 1 1 -1 19.09 2.22 2.65 2.78
21 21A 21B 21 1 1 -1 16.26 0.59 1.16 1.23
22 22A 22B 22 1 1 -1 19.49 1.16 1.79 1.87
23 23A 23B 23 1 1 -1 19.19 0.53 1.24 1.30
24 24A 24B 24 1 1 -1 2.82 -1.56 0.19 0.16
25 25A 25B 25 1 1 -1 3.90 -1.54 0.17 0.18
26 26A 26B 26 1 1 -1 9.83 -1.70 0.61 0.63
27 27A 27B 27 1 1 -1 3.44 -1.57 0.16 0.15
28 28A 28B 28 1 1 -1 5.71 -1.86 0.21 0.21
29 29A 29B 29 1 1 -1 6.82 -1.89 0.07 0.11
30 30A 30B 30 1 1 -1 1.43 -0.67 0.34 0.28
31 31A 31B 31 1 1 -1 3.38 -0.85 0.25 0.21
32 32A 32B 32 1 1 -1 3.74 -0.75 0.05 0.14
33 33A 33B 33 1 1 -1 1.87 -0.63 0.33 0.31
34 34A 34B 34 1 1 -1 3.78 -1.83 0.15 0.02
35 35A 35B 35 1 1 -1 2.61 -1.48 0.19 -0.05
36 36A 36B 36 1 1 -1 1.78 -1.19 0.22 -0.06
37 37A 37B 37 1 1 -1 2.40 -1.47 0.09 -0.13
38 38A 38B 38 1 1 -1 3.00 -1.80 -0.14 -0.31
39 39A 39B 39 1 1 -1 3.58 -1.64 0.04 -0.01
40 40A 40B 40 1 1 -1 2.90 -1.38 0.17 0.04
41 41A 41B 41 1 1 -1 4.85 -1.97 0.15 0.04
42 42A 42B 42 1 1 -1 4.14 -1.85 0.07 -0.05
43 43A 43B 43 1 1 -1 3.71 -1.47 0.24 0.07
44 44A 44B 44 1 1 -1 2.01 -0.91 -0.03 -0.02
45 45A 45B 45 1 1 -1 1.75 -0.73 0.03 0.03
46 46A 46B 46 1 1 -1 4.26 -1.55 0.18 0.10
47 47A 47B 47 1 1 -1 2.88 -1.22 -0.11 -0.08
48 48A 48B 48 1 1 -1 3.54 -1.26 -0.26 -0.17
49 49A 49B 49 1 1 -1 3.33 -1.24 -0.16 -0.11
50 50A 50B 50 1 1 -1 2.87 -0.68 -0.17 -0.05
51 51A 51B 51 1 1 -1 1.52 -0.17 0.01 0.06
52 52A 52B 52 1 1 -1 4.71 -0.39 0.52 0.49
53 53A 53B 53 1 1 -1 4.36 -0.61 0.20 0.21
54 54A 54B 54 1 1 -1 3.28 0.22 0.78 0.73
55 55A 55B 55 1 1 -1 4.19 -0.36 0.56 0.53
56 56A 56B 56 1 1 -1 3.23 -0.69 0.33 0.28
57 57A 57B 57 1 1 -1 5.28 -1.23 0.28 0.22
58 58A 58B 58 1 1 -1 4.15 -1.08 -0.47 -0.43
59 59A 59B 59 1 1 -1 2.85 -0.04 0.09 0.09
60 60A 60B 60 1 1 -1 4.87 0.35 0.66 0.75
61 61A 61B 61 1 1 -1 2.91 -1.08 0.28 0.12
62 62A 62B 62 1 1 -1 3.53 -1.16 0.27 0.17
63 63A 63B 63 1 1 -1 3.80 -1.02 0.22 0.17
64 64A 64B 64 1 1 -1 3.00 -0.74 0.04 0.04
65 65A 65B 65 1 1 -1 3.99 -0.02 0.32 0.34
66 66A 66B 66 1 1 -1 3.97 -0.65 0.21 0.22
MD -0.57 0.41 0.38
MAD 0.88 0.45 0.43
RMSD 1.06 0.64 0.64