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S66 results

Density functional: BPBE

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 -1.25 -0.23 -0.47
2 02A 02B 02 1 1 -1 5.59 -1.99 -0.29 -0.63
3 03A 03B 03 1 1 -1 6.91 -1.17 0.50 0.25
4 04A 04B 04 1 1 -1 8.10 -2.88 -0.28 -0.85
5 05A 05B 05 1 1 -1 5.76 -2.27 -0.22 -0.50
6 06A 06B 06 1 1 -1 7.55 -2.28 0.61 0.26
7 07A 07B 07 1 1 -1 8.23 -3.18 0.07 -0.37
8 08A 08B 08 1 1 -1 5.01 -1.50 -0.25 -0.46
9 09A 09B 09 1 1 -1 3.06 -2.61 -0.12 -0.50
10 10A 10B 10 1 1 -1 4.16 -3.23 -0.08 -0.52
11 11A 11B 11 1 1 -1 5.42 -4.66 -0.06 -0.70
12 12A 12B 12 1 1 -1 7.27 -1.88 0.26 -0.17
13 13A 13B 13 1 1 -1 6.19 -3.82 -0.42 -0.86
14 14A 14B 14 1 1 -1 7.45 -3.56 0.34 0.04
15 15A 15B 15 1 1 -1 8.63 -4.91 0.11 -0.41
16 16A 16B 16 1 1 -1 5.12 -2.28 -0.52 -0.80
17 17A 17B 17 1 1 -1 17.18 -4.45 0.10 -0.11
18 18A 18B 18 1 1 -1 6.86 -1.51 0.44 0.26
19 19A 19B 19 1 1 -1 7.41 -2.18 0.52 0.40
20 20A 20B 20 1 1 -1 19.09 -2.96 0.63 0.39
21 21A 21B 21 1 1 -1 16.26 -3.75 0.09 -0.25
22 22A 22B 22 1 1 -1 19.49 -3.77 0.25 0.04
23 23A 23B 23 1 1 -1 19.19 -4.17 0.08 -0.19
24 24A 24B 24 1 1 -1 2.82 -6.79 0.43 1.24
25 25A 25B 25 1 1 -1 3.90 -7.32 0.55 1.26
26 26A 26B 26 1 1 -1 9.83 -11.89 1.30 0.88
27 27A 27B 27 1 1 -1 3.44 -7.13 0.50 1.24
28 28A 28B 28 1 1 -1 5.71 -9.86 0.60 0.98
29 29A 29B 29 1 1 -1 6.82 -9.88 0.55 0.81
30 30A 30B 30 1 1 -1 1.43 -4.27 0.03 0.40
31 31A 31B 31 1 1 -1 3.38 -5.66 0.13 0.07
32 32A 32B 32 1 1 -1 3.74 -5.15 -0.14 -0.05
33 33A 33B 33 1 1 -1 1.87 -4.50 0.10 0.35
34 34A 34B 34 1 1 -1 3.78 -8.41 0.94 -0.15
35 35A 35B 35 1 1 -1 2.61 -5.84 0.35 -0.24
36 36A 36B 36 1 1 -1 1.78 -4.30 -0.01 -0.27
37 37A 37B 37 1 1 -1 2.40 -5.60 0.29 -0.21
38 38A 38B 38 1 1 -1 3.00 -6.56 0.38 -0.22
39 39A 39B 39 1 1 -1 3.58 -7.00 0.80 0.50
40 40A 40B 40 1 1 -1 2.90 -5.62 0.45 0.25
41 41A 41B 41 1 1 -1 4.85 -9.59 1.17 0.08
42 42A 42B 42 1 1 -1 4.14 -8.46 0.77 0.02
43 43A 43B 43 1 1 -1 3.71 -6.97 0.56 -0.07
44 44A 44B 44 1 1 -1 2.01 -4.68 0.31 -0.35
45 45A 45B 45 1 1 -1 1.75 -3.87 0.07 -0.11
46 46A 46B 46 1 1 -1 4.26 -8.47 0.75 -0.50
47 47A 47B 47 1 1 -1 2.88 -4.88 0.38 0.28
48 48A 48B 48 1 1 -1 3.54 -5.16 0.32 0.06
49 49A 49B 49 1 1 -1 3.33 -4.95 0.42 0.30
50 50A 50B 50 1 1 -1 2.87 -3.39 0.26 0.04
51 51A 51B 51 1 1 -1 1.52 -1.40 -0.03 -0.12
52 52A 52B 52 1 1 -1 4.71 -4.53 0.32 0.02
53 53A 53B 53 1 1 -1 4.36 -4.23 0.29 -0.18
54 54A 54B 54 1 1 -1 3.28 -2.80 0.58 0.15
55 55A 55B 55 1 1 -1 4.19 -4.61 0.60 0.21
56 56A 56B 56 1 1 -1 3.23 -4.79 0.52 0.17
57 57A 57B 57 1 1 -1 5.28 -6.49 0.74 0.45
58 58A 58B 58 1 1 -1 4.15 -3.66 -0.65 -0.74
59 59A 59B 59 1 1 -1 2.85 -1.30 -0.32 -0.55
60 60A 60B 60 1 1 -1 4.87 -2.61 0.22 -0.14
61 61A 61B 61 1 1 -1 2.91 -6.23 0.44 -0.44
62 62A 62B 62 1 1 -1 3.53 -6.74 0.62 -0.39
63 63A 63B 63 1 1 -1 3.80 -6.04 0.29 0.12
64 64A 64B 64 1 1 -1 3.00 -4.57 0.18 -0.46
65 65A 65B 65 1 1 -1 3.99 -1.67 0.02 0.05
66 66A 66B 66 1 1 -1 3.97 -4.74 0.08 -0.24
MD -4.68 0.27 -0.03
MAD 4.68 0.38 0.38
RMSD 5.24 0.46 0.48