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S66 results

Density functional: PW91

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(BJ)
1 01A 01B 01 1 1 -1 4.92 0.65 0.92
2 02A 02B 02 1 1 -1 5.59 0.23 0.71
3 03A 03B 03 1 1 -1 6.91 0.85 1.38
4 04A 04B 04 1 1 -1 8.10 -0.19 0.52
5 05A 05B 05 1 1 -1 5.76 0.06 0.76
6 06A 06B 06 1 1 -1 7.55 0.32 1.30
7 07A 07B 07 1 1 -1 8.23 -0.30 0.80
8 08A 08B 08 1 1 -1 5.01 0.50 0.89
9 09A 09B 09 1 1 -1 3.06 -0.32 0.55
10 10A 10B 10 1 1 -1 4.16 -0.59 0.46
11 11A 11B 11 1 1 -1 5.42 -1.52 0.06
12 12A 12B 12 1 1 -1 7.27 0.48 1.07
13 13A 13B 13 1 1 -1 6.19 -1.01 0.24
14 14A 14B 14 1 1 -1 7.45 -0.68 0.84
15 15A 15B 15 1 1 -1 8.63 -1.65 0.27
16 16A 16B 16 1 1 -1 5.12 -0.08 0.54
17 17A 17B 17 1 1 -1 17.18 -0.86 0.91
18 18A 18B 18 1 1 -1 6.86 0.60 1.28
19 19A 19B 19 1 1 -1 7.41 0.18 1.24
20 20A 20B 20 1 1 -1 19.09 0.54 1.72
21 21A 21B 21 1 1 -1 16.26 -0.41 0.90
22 22A 22B 22 1 1 -1 19.49 -0.23 1.21
23 23A 23B 23 1 1 -1 19.19 -0.68 0.87
24 24A 24B 24 1 1 -1 2.82 -3.53 -0.04
25 25A 25B 25 1 1 -1 3.90 -3.86 -0.28
26 26A 26B 26 1 1 -1 9.83 -6.52 -1.56
27 27A 27B 27 1 1 -1 3.44 -3.78 -0.24
28 28A 28B 28 1 1 -1 5.71 -5.43 -1.08
29 29A 29B 29 1 1 -1 6.82 -5.43 -1.20
30 30A 30B 30 1 1 -1 1.43 -1.84 0.14
31 31A 31B 31 1 1 -1 3.38 -2.58 -0.31
32 32A 32B 32 1 1 -1 3.74 -2.27 -0.35
33 33A 33B 33 1 1 -1 1.87 -1.95 0.03
34 34A 34B 34 1 1 -1 3.78 -3.78 -0.13
35 35A 35B 35 1 1 -1 2.61 -2.42 0.25
36 36A 36B 36 1 1 -1 1.78 -1.51 0.54
37 37A 37B 37 1 1 -1 2.40 -2.23 0.32
38 38A 38B 38 1 1 -1 3.00 -2.78 0.11
39 39A 39B 39 1 1 -1 3.58 -3.44 -0.17
40 40A 40B 40 1 1 -1 2.90 -2.57 0.15
41 41A 41B 41 1 1 -1 4.85 -4.86 -0.78
42 42A 42B 42 1 1 -1 4.14 -4.19 -0.56
43 43A 43B 43 1 1 -1 3.71 -3.28 -0.25
44 44A 44B 44 1 1 -1 2.01 -1.70 0.12
45 45A 45B 45 1 1 -1 1.75 -1.32 0.25
46 46A 46B 46 1 1 -1 4.26 -3.82 -0.48
47 47A 47B 47 1 1 -1 2.88 -2.29 -0.05
48 48A 48B 48 1 1 -1 3.54 -2.39 -0.21
49 49A 49B 49 1 1 -1 3.33 -2.32 -0.07
50 50A 50B 50 1 1 -1 2.87 -1.27 0.06
51 51A 51B 51 1 1 -1 1.52 -0.06 0.43
52 52A 52B 52 1 1 -1 4.71 -1.85 -0.04
53 53A 53B 53 1 1 -1 4.36 -1.61 0.05
54 54A 54B 54 1 1 -1 3.28 -0.63 0.48
55 55A 55B 55 1 1 -1 4.19 -1.73 0.16
56 56A 56B 56 1 1 -1 3.23 -1.96 0.06
57 57A 57B 57 1 1 -1 5.28 -3.06 -0.13
58 58A 58B 58 1 1 -1 4.15 -1.27 -0.02
59 59A 59B 59 1 1 -1 2.85 0.26 0.55
60 60A 60B 60 1 1 -1 4.87 -0.31 0.55
61 61A 61B 61 1 1 -1 2.91 -2.49 -0.05
62 62A 62B 62 1 1 -1 3.53 -2.77 -0.09
63 63A 63B 63 1 1 -1 3.80 -2.80 -0.32
64 64A 64B 64 1 1 -1 3.00 -1.65 -0.01
65 65A 65B 65 1 1 -1 3.99 0.00 0.72
66 66A 66B 66 1 1 -1 3.97 -1.81 -0.01
MD -1.68 0.24
MAD 1.83 0.50
RMSD 2.36 0.66