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S66 results

Density functional: PBE1KCIS

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 0.20 0.79 0.57
2 02A 02B 02 1 1 -1 5.59 -0.25 0.68 0.40
3 03A 03B 03 1 1 -1 6.91 0.13 1.01 0.82
4 04A 04B 04 1 1 -1 8.10 -0.62 0.85 0.39
5 05A 05B 05 1 1 -1 5.76 -0.46 0.59 0.42
6 06A 06B 06 1 1 -1 7.55 -0.45 0.99 0.81
7 07A 07B 07 1 1 -1 8.23 -0.87 0.83 0.56
8 08A 08B 08 1 1 -1 5.01 0.03 0.70 0.54
9 09A 09B 09 1 1 -1 3.06 -0.67 0.51 0.39
10 10A 10B 10 1 1 -1 4.16 -1.04 0.59 0.31
11 11A 11B 11 1 1 -1 5.42 -1.86 0.54 0.18
12 12A 12B 12 1 1 -1 7.27 -0.22 0.97 0.61
13 13A 13B 13 1 1 -1 6.19 -1.31 0.32 0.20
14 14A 14B 14 1 1 -1 7.45 -1.26 0.58 0.57
15 15A 15B 15 1 1 -1 8.63 -2.00 0.40 0.33
16 16A 16B 16 1 1 -1 5.12 -0.37 0.48 0.38
17 17A 17B 17 1 1 -1 17.18 -1.50 0.86 0.77
18 18A 18B 18 1 1 -1 6.86 -0.13 0.89 0.76
19 19A 19B 19 1 1 -1 7.41 -0.60 0.74 0.73
20 20A 20B 20 1 1 -1 19.09 -0.44 1.58 1.27
21 21A 21B 21 1 1 -1 16.26 -1.06 1.05 0.73
22 22A 22B 22 1 1 -1 19.49 -0.99 1.19 0.98
23 23A 23B 23 1 1 -1 19.19 -1.24 1.03 0.81
24 24A 24B 24 1 1 -1 2.82 -3.97 -0.68 0.32
25 25A 25B 25 1 1 -1 3.90 -4.29 -0.58 0.28
26 26A 26B 26 1 1 -1 9.83 -6.86 -0.18 -0.12
27 27A 27B 27 1 1 -1 3.44 -4.22 -0.66 0.25
28 28A 28B 28 1 1 -1 5.71 -5.88 -0.80 -0.10
29 29A 29B 29 1 1 -1 6.82 -5.83 -0.73 -0.15
30 30A 30B 30 1 1 -1 1.43 -2.20 -0.23 0.29
31 31A 31B 31 1 1 -1 3.38 -2.85 -0.02 0.16
32 32A 32B 32 1 1 -1 3.74 -2.51 0.04 0.21
33 33A 33B 33 1 1 -1 1.87 -2.32 -0.15 0.25
34 34A 34B 34 1 1 -1 3.78 -4.08 0.28 0.16
35 35A 35B 35 1 1 -1 2.61 -2.70 0.08 0.23
36 36A 36B 36 1 1 -1 1.78 -1.78 0.01 0.36
37 37A 37B 37 1 1 -1 2.40 -2.52 0.09 0.28
38 38A 38B 38 1 1 -1 3.00 -3.07 0.13 0.20
39 39A 39B 39 1 1 -1 3.58 -3.80 -0.12 0.12
40 40A 40B 40 1 1 -1 2.90 -2.87 -0.12 0.24
41 41A 41B 41 1 1 -1 4.85 -5.18 0.01 -0.17
42 42A 42B 42 1 1 -1 4.14 -4.52 -0.11 -0.11
43 43A 43B 43 1 1 -1 3.71 -3.55 -0.04 0.07
44 44A 44B 44 1 1 -1 2.01 -1.94 0.49 0.26
45 45A 45B 45 1 1 -1 1.75 -1.58 0.26 0.36
46 46A 46B 46 1 1 -1 4.26 -4.11 0.39 -0.01
47 47A 47B 47 1 1 -1 2.88 -2.55 0.03 0.19
48 48A 48B 48 1 1 -1 3.54 -2.61 0.17 0.14
49 49A 49B 49 1 1 -1 3.33 -2.56 0.11 0.21
50 50A 50B 50 1 1 -1 2.87 -1.44 0.57 0.35
51 51A 51B 51 1 1 -1 1.52 -0.24 0.51 0.41
52 52A 52B 52 1 1 -1 4.71 -2.19 0.28 0.18
53 53A 53B 53 1 1 -1 4.36 -1.84 0.39 0.27
54 54A 54B 54 1 1 -1 3.28 -0.96 0.79 0.54
55 55A 55B 55 1 1 -1 4.19 -2.13 0.50 0.35
56 56A 56B 56 1 1 -1 3.23 -2.29 0.33 0.27
57 57A 57B 57 1 1 -1 5.28 -3.39 0.14 0.24
58 58A 58B 58 1 1 -1 4.15 -1.51 0.08 0.03
59 59A 59B 59 1 1 -1 2.85 0.08 0.62 0.46
60 60A 60B 60 1 1 -1 4.87 -0.69 0.92 0.58
61 61A 61B 61 1 1 -1 2.91 -2.76 0.40 0.21
62 62A 62B 62 1 1 -1 3.53 -3.08 0.45 0.18
63 63A 63B 63 1 1 -1 3.80 -3.07 0.08 0.17
64 64A 64B 64 1 1 -1 3.00 -1.86 0.54 0.26
65 65A 65B 65 1 1 -1 3.99 -0.31 0.52 0.59
66 66A 66B 66 1 1 -1 3.97 -2.21 0.21 0.12
MD -2.08 0.35 0.34
MAD 2.09 0.49 0.36
RMSD 2.62 0.59 0.44