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S66 results

Density functional: rPW86PBE

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 0.19 0.68 0.61
2 02A 02B 02 1 1 -1 5.59 -0.28 0.55 0.44
3 03A 03B 03 1 1 -1 6.91 0.26 1.11 1.03
4 04A 04B 04 1 1 -1 8.10 -0.75 0.46 0.32
5 05A 05B 05 1 1 -1 5.76 -0.52 0.56 0.44
6 06A 06B 06 1 1 -1 7.55 -0.47 1.04 0.90
7 07A 07B 07 1 1 -1 8.23 -0.98 0.69 0.54
8 08A 08B 08 1 1 -1 5.01 -0.02 0.62 0.54
9 09A 09B 09 1 1 -1 3.06 -0.84 0.52 0.33
10 10A 10B 10 1 1 -1 4.16 -1.11 0.45 0.36
11 11A 11B 11 1 1 -1 5.42 -2.02 0.32 0.13
12 12A 12B 12 1 1 -1 7.27 -0.18 0.84 0.72
13 13A 13B 13 1 1 -1 6.19 -1.57 0.27 0.07
14 14A 14B 14 1 1 -1 7.45 -1.44 0.67 0.56
15 15A 15B 15 1 1 -1 8.63 -2.34 0.36 0.16
16 16A 16B 16 1 1 -1 5.12 -0.60 0.36 0.22
17 17A 17B 17 1 1 -1 17.18 -1.83 0.56 0.54
18 18A 18B 18 1 1 -1 6.86 0.05 1.05 1.01
19 19A 19B 19 1 1 -1 7.41 -0.50 0.97 0.92
20 20A 20B 20 1 1 -1 19.09 -0.81 0.91 0.95
21 21A 21B 21 1 1 -1 16.26 -1.24 0.66 0.63
22 22A 22B 22 1 1 -1 19.49 -1.37 0.65 0.66
23 23A 23B 23 1 1 -1 19.19 -1.68 0.48 0.47
24 24A 24B 24 1 1 -1 2.82 -4.01 0.08 0.38
25 25A 25B 25 1 1 -1 3.90 -4.41 -0.08 0.22
26 26A 26B 26 1 1 -1 9.83 -7.27 -0.41 -0.51
27 27A 27B 27 1 1 -1 3.44 -4.26 -0.02 0.28
28 28A 28B 28 1 1 -1 5.71 -6.06 -0.46 -0.28
29 29A 29B 29 1 1 -1 6.82 -6.00 -0.48 -0.32
30 30A 30B 30 1 1 -1 1.43 -2.18 0.23 0.36
31 31A 31B 31 1 1 -1 3.38 -3.05 0.01 0.01
32 32A 32B 32 1 1 -1 3.74 -2.70 -0.18 -0.03
33 33A 33B 33 1 1 -1 1.87 -2.30 0.20 0.31
34 34A 34B 34 1 1 -1 3.78 -4.10 0.93 0.56
35 35A 35B 35 1 1 -1 2.61 -2.81 0.75 0.45
36 36A 36B 36 1 1 -1 1.78 -1.98 0.68 0.43
37 37A 37B 37 1 1 -1 2.40 -2.70 0.69 0.41
38 38A 38B 38 1 1 -1 3.00 -3.22 0.64 0.39
39 39A 39B 39 1 1 -1 3.58 -3.92 0.28 0.23
40 40A 40B 40 1 1 -1 2.90 -3.08 0.35 0.25
41 41A 41B 41 1 1 -1 4.85 -5.38 0.29 -0.06
42 42A 42B 42 1 1 -1 4.14 -4.74 0.20 -0.07
43 43A 43B 43 1 1 -1 3.71 -3.85 0.27 0.01
44 44A 44B 44 1 1 -1 2.01 -2.16 0.38 0.23
45 45A 45B 45 1 1 -1 1.75 -1.77 0.32 0.28
46 46A 46B 46 1 1 -1 4.26 -4.36 0.41 0.03
47 47A 47B 47 1 1 -1 2.88 -2.80 -0.00 0.05
48 48A 48B 48 1 1 -1 3.54 -2.90 -0.09 -0.05
49 49A 49B 49 1 1 -1 3.33 -2.87 -0.04 0.01
50 50A 50B 50 1 1 -1 2.87 -1.83 -0.06 -0.01
51 51A 51B 51 1 1 -1 1.52 -0.42 0.24 0.26
52 52A 52B 52 1 1 -1 4.71 -2.60 -0.03 -0.15
53 53A 53B 53 1 1 -1 4.36 -2.17 0.17 0.04
54 54A 54B 54 1 1 -1 3.28 -1.20 0.55 0.37
55 55A 55B 55 1 1 -1 4.19 -2.40 0.31 0.18
56 56A 56B 56 1 1 -1 3.23 -2.54 0.27 0.15
57 57A 57B 57 1 1 -1 5.28 -3.82 0.08 -0.01
58 58A 58B 58 1 1 -1 4.15 -1.68 -0.10 -0.07
59 59A 59B 59 1 1 -1 2.85 -0.14 0.34 0.26
60 60A 60B 60 1 1 -1 4.87 -0.84 0.47 0.44
61 61A 61B 61 1 1 -1 2.91 -3.07 0.48 0.12
62 62A 62B 62 1 1 -1 3.53 -3.27 0.58 0.23
63 63A 63B 63 1 1 -1 3.80 -3.41 -0.06 -0.09
64 64A 64B 64 1 1 -1 3.00 -2.13 0.27 0.09
65 65A 65B 65 1 1 -1 3.99 -0.41 0.49 0.53
66 66A 66B 66 1 1 -1 3.97 -2.27 0.21 0.17
MD -2.26 0.36 0.28
MAD 2.28 0.42 0.33
RMSD 2.79 0.51 0.42