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S66 results

Density functional: PW91P86

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)
1 01A 01B 01 1 1 -1 4.92 1.27 1.56
2 02A 02B 02 1 1 -1 5.59 0.99 1.45
3 03A 03B 03 1 1 -1 6.91 1.57 2.01
4 04A 04B 04 1 1 -1 8.10 0.84 1.58
5 05A 05B 05 1 1 -1 5.76 0.86 1.40
6 06A 06B 06 1 1 -1 7.55 1.22 1.93
7 07A 07B 07 1 1 -1 8.23 0.79 1.67
8 08A 08B 08 1 1 -1 5.01 1.15 1.49
9 09A 09B 09 1 1 -1 3.06 0.36 0.95
10 10A 10B 10 1 1 -1 4.16 0.34 1.14
11 11A 11B 11 1 1 -1 5.42 -0.31 0.90
12 12A 12B 12 1 1 -1 7.27 1.33 1.92
13 13A 13B 13 1 1 -1 6.19 -0.03 0.80
14 14A 14B 14 1 1 -1 7.45 0.29 1.23
15 15A 15B 15 1 1 -1 8.63 -0.49 0.77
16 16A 16B 16 1 1 -1 5.12 0.59 1.02
17 17A 17B 17 1 1 -1 17.18 0.71 1.97
18 18A 18B 18 1 1 -1 6.86 1.34 1.85
19 19A 19B 19 1 1 -1 7.41 1.00 1.69
20 20A 20B 20 1 1 -1 19.09 2.14 3.17
21 21A 21B 21 1 1 -1 16.26 1.11 2.19
22 22A 22B 22 1 1 -1 19.49 1.37 2.50
23 23A 23B 23 1 1 -1 19.19 0.89 2.07
24 24A 24B 24 1 1 -1 2.82 -2.45 -0.77
25 25A 25B 25 1 1 -1 3.90 -2.69 -0.83
26 26A 26B 26 1 1 -1 9.83 -4.36 -1.03
27 27A 27B 27 1 1 -1 3.44 -2.60 -0.80
28 28A 28B 28 1 1 -1 5.71 -3.81 -1.26
29 29A 29B 29 1 1 -1 6.82 -3.73 -1.18
30 30A 30B 30 1 1 -1 1.43 -1.03 -0.05
31 31A 31B 31 1 1 -1 3.38 -1.52 -0.11
32 32A 32B 32 1 1 -1 3.74 -1.25 0.01
33 33A 33B 33 1 1 -1 1.87 -1.07 0.00
34 34A 34B 34 1 1 -1 3.78 -1.79 0.48
35 35A 35B 35 1 1 -1 2.61 -1.12 0.41
36 36A 36B 36 1 1 -1 1.78 -0.73 0.31
37 37A 37B 37 1 1 -1 2.40 -1.12 0.29
38 38A 38B 38 1 1 -1 3.00 -1.41 0.28
39 39A 39B 39 1 1 -1 3.58 -2.14 -0.25
40 40A 40B 40 1 1 -1 2.90 -1.58 -0.12
41 41A 41B 41 1 1 -1 4.85 -2.95 -0.30
42 42A 42B 42 1 1 -1 4.14 -2.62 -0.37
43 43A 43B 43 1 1 -1 3.71 -2.02 -0.17
44 44A 44B 44 1 1 -1 2.01 -0.71 0.52
45 45A 45B 45 1 1 -1 1.75 -0.54 0.39
46 46A 46B 46 1 1 -1 4.26 -2.05 0.25
47 47A 47B 47 1 1 -1 2.88 -1.43 -0.08
48 48A 48B 48 1 1 -1 3.54 -1.44 0.00
49 49A 49B 49 1 1 -1 3.33 -1.45 -0.05
50 50A 50B 50 1 1 -1 2.87 -0.65 0.35
51 51A 51B 51 1 1 -1 1.52 0.29 0.66
52 52A 52B 52 1 1 -1 4.71 -1.02 0.25
53 53A 53B 53 1 1 -1 4.36 -0.70 0.46
54 54A 54B 54 1 1 -1 3.28 0.01 0.87
55 55A 55B 55 1 1 -1 4.19 -0.79 0.52
56 56A 56B 56 1 1 -1 3.23 -1.05 0.26
57 57A 57B 57 1 1 -1 5.28 -1.94 -0.14
58 58A 58B 58 1 1 -1 4.15 -0.42 0.43
59 59A 59B 59 1 1 -1 2.85 0.71 0.98
60 60A 60B 60 1 1 -1 4.87 0.53 1.33
61 61A 61B 61 1 1 -1 2.91 -1.25 0.37
62 62A 62B 62 1 1 -1 3.53 -1.31 0.49
63 63A 63B 63 1 1 -1 3.80 -1.73 -0.15
64 64A 64B 64 1 1 -1 3.00 -0.66 0.54
65 65A 65B 65 1 1 -1 3.99 0.55 0.98
66 66A 66B 66 1 1 -1 3.97 -0.72 0.49
MD -0.61 0.63
MAD 1.29 0.86
RMSD 1.56 1.11