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S66 results

Density functional: PBE

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 0.31 0.75 0.72
2 02A 02B 02 1 1 -1 5.59 -0.17 0.58 0.52
3 03A 03B 03 1 1 -1 6.91 0.45 1.22 1.18
4 04A 04B 04 1 1 -1 8.10 -0.64 0.44 0.38
5 05A 05B 05 1 1 -1 5.76 -0.36 0.64 0.56
6 06A 06B 06 1 1 -1 7.55 -0.12 1.27 1.18
7 07A 07B 07 1 1 -1 8.23 -0.75 0.77 0.69
8 08A 08B 08 1 1 -1 5.01 0.13 0.71 0.67
9 09A 09B 09 1 1 -1 3.06 -0.65 0.60 0.44
10 10A 10B 10 1 1 -1 4.16 -0.96 0.46 0.43
11 11A 11B 11 1 1 -1 5.42 -1.89 0.25 0.13
12 12A 12B 12 1 1 -1 7.27 0.00 0.91 0.87
13 13A 13B 13 1 1 -1 6.19 -1.41 0.29 0.12
14 14A 14B 14 1 1 -1 7.45 -1.13 0.82 0.73
15 15A 15B 15 1 1 -1 8.63 -2.11 0.39 0.21
16 16A 16B 16 1 1 -1 5.12 -0.45 0.44 0.33
17 17A 17B 17 1 1 -1 17.18 -1.50 0.69 0.72
18 18A 18B 18 1 1 -1 6.86 0.18 1.09 1.08
19 19A 19B 19 1 1 -1 7.41 -0.26 1.09 1.06
20 20A 20B 20 1 1 -1 19.09 -0.20 1.34 1.47
21 21A 21B 21 1 1 -1 16.26 -0.99 0.72 0.77
22 22A 22B 22 1 1 -1 19.49 -0.93 0.90 0.99
23 23A 23B 23 1 1 -1 19.19 -1.29 0.66 0.72
24 24A 24B 24 1 1 -1 2.82 -3.91 -0.09 0.04
25 25A 25B 25 1 1 -1 3.90 -4.27 -0.25 -0.10
26 26A 26B 26 1 1 -1 9.83 -7.04 -0.76 -0.86
27 27A 27B 27 1 1 -1 3.44 -4.13 -0.20 -0.05
28 28A 28B 28 1 1 -1 5.71 -5.92 -0.76 -0.68
29 29A 29B 29 1 1 -1 6.82 -5.92 -0.83 -0.76
30 30A 30B 30 1 1 -1 1.43 -2.12 0.12 0.17
31 31A 31B 31 1 1 -1 3.38 -3.00 -0.17 -0.20
32 32A 32B 32 1 1 -1 3.74 -2.68 -0.38 -0.25
33 33A 33B 33 1 1 -1 1.87 -2.21 0.11 0.15
34 34A 34B 34 1 1 -1 3.78 -4.14 0.53 0.18
35 35A 35B 35 1 1 -1 2.61 -2.62 0.70 0.40
36 36A 36B 36 1 1 -1 1.78 -1.80 0.71 0.43
37 37A 37B 37 1 1 -1 2.40 -2.55 0.63 0.33
38 38A 38B 38 1 1 -1 3.00 -3.09 0.50 0.24
39 39A 39B 39 1 1 -1 3.58 -3.77 0.12 0.03
40 40A 40B 40 1 1 -1 2.90 -2.80 0.41 0.25
41 41A 41B 41 1 1 -1 4.85 -5.20 0.02 -0.31
42 42A 42B 42 1 1 -1 4.14 -4.58 -0.01 -0.29
43 43A 43B 43 1 1 -1 3.71 -3.71 0.10 -0.16
44 44A 44B 44 1 1 -1 2.01 -1.98 0.35 0.23
45 45A 45B 45 1 1 -1 1.75 -1.64 0.30 0.23
46 46A 46B 46 1 1 -1 4.26 -4.17 0.22 -0.10
47 47A 47B 47 1 1 -1 2.88 -2.64 -0.06 -0.03
48 48A 48B 48 1 1 -1 3.54 -2.72 -0.16 -0.11
49 49A 49B 49 1 1 -1 3.33 -2.65 -0.05 -0.01
50 50A 50B 50 1 1 -1 2.87 -1.60 -0.01 0.08
51 51A 51B 51 1 1 -1 1.52 -0.30 0.29 0.32
52 52A 52B 52 1 1 -1 4.71 -2.25 0.11 0.02
53 53A 53B 53 1 1 -1 4.36 -1.93 0.22 0.12
54 54A 54B 54 1 1 -1 3.28 -0.94 0.66 0.53
55 55A 55B 55 1 1 -1 4.19 -2.11 0.39 0.29
56 56A 56B 56 1 1 -1 3.23 -2.36 0.23 0.12
57 57A 57B 57 1 1 -1 5.28 -3.47 0.13 0.03
58 58A 58B 58 1 1 -1 4.15 -1.57 -0.13 -0.07
59 59A 59B 59 1 1 -1 2.85 -0.11 0.32 0.28
60 60A 60B 60 1 1 -1 4.87 -0.69 0.49 0.52
61 61A 61B 61 1 1 -1 2.91 -2.85 0.44 0.10
62 62A 62B 62 1 1 -1 3.53 -3.11 0.45 0.14
63 63A 63B 63 1 1 -1 3.80 -3.18 -0.10 -0.15
64 64A 64B 64 1 1 -1 3.00 -2.06 0.14 -0.00
65 65A 65B 65 1 1 -1 3.99 -0.15 0.68 0.73
66 66A 66B 66 1 1 -1 3.97 -2.14 0.13 0.12
MD -2.07 0.34 0.27
MAD 2.11 0.46 0.40
RMSD 2.65 0.57 0.52