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S66 results

Density functional: RPBE

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 -1.00 0.14 0.13
2 02A 02B 02 1 1 -1 5.59 -1.72 -0.03 0.01
3 03A 03B 03 1 1 -1 6.91 -1.19 0.37 0.60
4 04A 04B 04 1 1 -1 8.10 -2.75 -0.25 -0.15
5 05A 05B 05 1 1 -1 5.76 -1.90 0.02 0.08
6 06A 06B 06 1 1 -1 7.55 -2.03 0.43 0.67
7 07A 07B 07 1 1 -1 8.23 -2.98 -0.01 0.10
8 08A 08B 08 1 1 -1 5.01 -1.17 0.11 0.12
9 09A 09B 09 1 1 -1 3.06 -1.72 0.39 0.24
10 10A 10B 10 1 1 -1 4.16 -2.58 0.25 0.22
11 11A 11B 11 1 1 -1 5.42 -3.99 0.06 -0.14
12 12A 12B 12 1 1 -1 7.27 -1.82 0.21 0.44
13 13A 13B 13 1 1 -1 6.19 -3.19 -0.36 -0.40
14 14A 14B 14 1 1 -1 7.45 -3.12 0.12 0.30
15 15A 15B 15 1 1 -1 8.63 -4.40 -0.32 -0.30
16 16A 16B 16 1 1 -1 5.12 -1.70 -0.12 -0.18
17 17A 17B 17 1 1 -1 17.18 -5.17 -1.10 -0.55
18 18A 18B 18 1 1 -1 6.86 -1.41 0.28 0.64
19 19A 19B 19 1 1 -1 7.41 -1.99 0.26 0.65
20 20A 20B 20 1 1 -1 19.09 -4.47 -0.95 -0.17
21 21A 21B 21 1 1 -1 16.26 -4.53 -0.88 -0.47
22 22A 22B 22 1 1 -1 19.49 -4.93 -1.15 -0.47
23 23A 23B 23 1 1 -1 19.19 -5.02 -1.06 -0.55
24 24A 24B 24 1 1 -1 2.82 -5.72 -0.49 -0.20
25 25A 25B 25 1 1 -1 3.90 -6.35 -0.58 -0.24
26 26A 26B 26 1 1 -1 9.83 -10.98 -0.96 -0.67
27 27A 27B 27 1 1 -1 3.44 -6.12 -0.55 -0.24
28 28A 28B 28 1 1 -1 5.71 -8.92 -1.20 -0.76
29 29A 29B 29 1 1 -1 6.82 -8.93 -1.20 -0.77
30 30A 30B 30 1 1 -1 1.43 -3.38 -0.26 -0.09
31 31A 31B 31 1 1 -1 3.38 -4.71 -0.37 -0.22
32 32A 32B 32 1 1 -1 3.74 -4.30 -0.49 -0.24
33 33A 33B 33 1 1 -1 1.87 -3.63 -0.25 -0.09
34 34A 34B 34 1 1 -1 3.78 -6.72 0.80 0.30
35 35A 35B 35 1 1 -1 2.61 -4.49 0.62 0.26
36 36A 36B 36 1 1 -1 1.78 -3.04 0.48 0.27
37 37A 37B 37 1 1 -1 2.40 -4.34 0.48 0.16
38 38A 38B 38 1 1 -1 3.00 -5.14 0.57 0.18
39 39A 39B 39 1 1 -1 3.58 -5.93 -0.02 -0.04
40 40A 40B 40 1 1 -1 2.90 -4.58 0.05 0.02
41 41A 41B 41 1 1 -1 4.85 -8.25 -0.07 -0.26
42 42A 42B 42 1 1 -1 4.14 -7.16 -0.12 -0.25
43 43A 43B 43 1 1 -1 3.71 -5.73 -0.01 -0.11
44 44A 44B 44 1 1 -1 2.01 -3.44 0.55 0.30
45 45A 45B 45 1 1 -1 1.75 -2.70 0.22 0.23
46 46A 46B 46 1 1 -1 4.26 -7.00 0.24 -0.12
47 47A 47B 47 1 1 -1 2.88 -4.05 0.05 0.13
48 48A 48B 48 1 1 -1 3.54 -4.38 -0.04 -0.05
49 49A 49B 49 1 1 -1 3.33 -4.16 0.09 0.11
50 50A 50B 50 1 1 -1 2.87 -2.72 0.36 0.34
51 51A 51B 51 1 1 -1 1.52 -0.78 0.42 0.42
52 52A 52B 52 1 1 -1 4.71 -4.04 0.12 0.26
53 53A 53B 53 1 1 -1 4.36 -3.58 0.08 0.08
54 54A 54B 54 1 1 -1 3.28 -2.21 0.66 0.66
55 55A 55B 55 1 1 -1 4.19 -3.84 0.48 0.55
56 56A 56B 56 1 1 -1 3.23 -3.92 0.31 0.30
57 57A 57B 57 1 1 -1 5.28 -5.65 0.17 0.21
58 58A 58B 58 1 1 -1 4.15 -3.12 -0.26 -0.29
59 59A 59B 59 1 1 -1 2.85 -0.73 0.24 0.13
60 60A 60B 60 1 1 -1 4.87 -2.34 0.28 0.49
61 61A 61B 61 1 1 -1 2.91 -4.77 0.33 0.11
62 62A 62B 62 1 1 -1 3.53 -5.38 0.32 0.02
63 63A 63B 63 1 1 -1 3.80 -5.11 -0.23 -0.15
64 64A 64B 64 1 1 -1 3.00 -3.47 0.22 0.07
65 65A 65B 65 1 1 -1 3.99 -1.27 0.22 0.39
66 66A 66B 66 1 1 -1 3.97 -3.95 0.02 0.08
MD -4.03 -0.03 0.03
MAD 4.03 0.37 0.28
RMSD 4.53 0.49 0.34