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S66 results

Density functional: PKZB

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 -2.44 -0.43
2 02A 02B 02 1 1 -1 5.59 -3.08 -0.35
3 03A 03B 03 1 1 -1 6.91 -3.23 -0.50
4 04A 04B 04 1 1 -1 8.10 -3.86 0.09
5 05A 05B 05 1 1 -1 5.76 -3.24 -0.30
6 06A 06B 06 1 1 -1 7.55 -3.63 -0.07
7 07A 07B 07 1 1 -1 8.23 -4.15 0.21
8 08A 08B 08 1 1 -1 5.01 -2.56 -0.39
9 09A 09B 09 1 1 -1 3.06 -2.38 -0.31
10 10A 10B 10 1 1 -1 4.16 -3.06 -0.10
11 11A 11B 11 1 1 -1 5.42 -3.99 -0.13
12 12A 12B 12 1 1 -1 7.27 -3.39 -0.11
13 13A 13B 13 1 1 -1 6.19 -3.76 -0.47
14 14A 14B 14 1 1 -1 7.45 -4.04 -0.20
15 15A 15B 15 1 1 -1 8.63 -4.82 -0.15
16 16A 16B 16 1 1 -1 5.12 -2.61 -0.61
17 17A 17B 17 1 1 -1 17.18 -8.16 -0.53
18 18A 18B 18 1 1 -1 6.86 -3.36 -0.37
19 19A 19B 19 1 1 -1 7.41 -3.78 -0.22
20 20A 20B 20 1 1 -1 19.09 -7.72 0.91
21 21A 21B 21 1 1 -1 16.26 -7.43 -0.71
22 22A 22B 22 1 1 -1 19.49 -8.14 0.10
23 23A 23B 23 1 1 -1 19.19 -8.08 -0.62
24 24A 24B 24 1 1 -1 2.82 -4.46 -0.15
25 25A 25B 25 1 1 -1 3.90 -4.98 -0.20
26 26A 26B 26 1 1 -1 9.83 -7.85 0.55
27 27A 27B 27 1 1 -1 3.44 -4.87 -0.28
28 28A 28B 28 1 1 -1 5.71 -6.43 0.03
29 29A 29B 29 1 1 -1 6.82 -6.62 -0.18
30 30A 30B 30 1 1 -1 1.43 -2.87 -0.27
31 31A 31B 31 1 1 -1 3.38 -3.79 -0.13
32 32A 32B 32 1 1 -1 3.74 -3.59 -0.37
33 33A 33B 33 1 1 -1 1.87 -3.11 -0.32
34 34A 34B 34 1 1 -1 3.78 -4.81 1.71
35 35A 35B 35 1 1 -1 2.61 -3.53 0.94
36 36A 36B 36 1 1 -1 1.78 -2.47 0.67
37 37A 37B 37 1 1 -1 2.40 -3.36 0.93
38 38A 38B 38 1 1 -1 3.00 -4.22 0.85
39 39A 39B 39 1 1 -1 3.58 -4.53 0.42
40 40A 40B 40 1 1 -1 2.90 -3.73 0.11
41 41A 41B 41 1 1 -1 4.85 -5.76 1.10
42 42A 42B 42 1 1 -1 4.14 -5.19 0.73
43 43A 43B 43 1 1 -1 3.71 -4.31 0.50
44 44A 44B 44 1 1 -1 2.01 -2.56 0.85
45 45A 45B 45 1 1 -1 1.75 -2.15 0.28
46 46A 46B 46 1 1 -1 4.26 -4.87 1.28
47 47A 47B 47 1 1 -1 2.88 -3.46 0.12
48 48A 48B 48 1 1 -1 3.54 -3.86 -0.15
49 49A 49B 49 1 1 -1 3.33 -3.59 0.02
50 50A 50B 50 1 1 -1 2.87 -2.40 0.25
51 51A 51B 51 1 1 -1 1.52 -1.22 -0.15
52 52A 52B 52 1 1 -1 4.71 -3.39 0.63
53 53A 53B 53 1 1 -1 4.36 -3.38 -0.04
54 54A 54B 54 1 1 -1 3.28 -1.97 0.68
55 55A 55B 55 1 1 -1 4.19 -3.11 0.85
56 56A 56B 56 1 1 -1 3.23 -3.09 0.56
57 57A 57B 57 1 1 -1 5.28 -4.39 0.71
58 58A 58B 58 1 1 -1 4.15 -3.73 -0.93
59 59A 59B 59 1 1 -1 2.85 -1.51 -0.43
60 60A 60B 60 1 1 -1 4.87 -3.17 -0.09
61 61A 61B 61 1 1 -1 2.91 -3.47 0.87
62 62A 62B 62 1 1 -1 3.53 -4.01 0.83
63 63A 63B 63 1 1 -1 3.80 -3.91 0.15
64 64A 64B 64 1 1 -1 3.00 -3.01 0.07
65 65A 65B 65 1 1 -1 3.99 -2.49 -0.65
66 66A 66B 66 1 1 -1 3.97 -3.64 0.05
MD -4.00 0.11
MAD 4.00 0.44
RMSD 4.30 0.56