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S66 results

Density functional: ωB97X-D3

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. D3(0)
1 01A 01B 01 1 1 -1 4.92 0.28
2 02A 02B 02 1 1 -1 5.59 0.15
3 03A 03B 03 1 1 -1 6.91 0.51
4 04A 04B 04 1 1 -1 8.10 0.20
5 05A 05B 05 1 1 -1 5.76 0.15
6 06A 06B 06 1 1 -1 7.55 0.45
7 07A 07B 07 1 1 -1 8.23 0.33
8 08A 08B 08 1 1 -1 5.01 0.22
9 09A 09B 09 1 1 -1 3.06 0.11
10 10A 10B 10 1 1 -1 4.16 0.00
11 11A 11B 11 1 1 -1 5.42 0.08
12 12A 12B 12 1 1 -1 7.27 0.30
13 13A 13B 13 1 1 -1 6.19 0.12
14 14A 14B 14 1 1 -1 7.45 0.34
15 15A 15B 15 1 1 -1 8.63 0.29
16 16A 16B 16 1 1 -1 5.12 0.16
17 17A 17B 17 1 1 -1 17.18 0.28
18 18A 18B 18 1 1 -1 6.86 0.40
19 19A 19B 19 1 1 -1 7.41 0.33
20 20A 20B 20 1 1 -1 19.09 1.10
21 21A 21B 21 1 1 -1 16.26 0.40
22 22A 22B 22 1 1 -1 19.49 0.66
23 23A 23B 23 1 1 -1 19.19 0.40
24 24A 24B 24 1 1 -1 2.82 0.33
25 25A 25B 25 1 1 -1 3.90 0.20
26 26A 26B 26 1 1 -1 9.83 -0.05
27 27A 27B 27 1 1 -1 3.44 0.25
28 28A 28B 28 1 1 -1 5.71 0.00
29 29A 29B 29 1 1 -1 6.82 -0.04
30 30A 30B 30 1 1 -1 1.43 0.28
31 31A 31B 31 1 1 -1 3.38 0.17
32 32A 32B 32 1 1 -1 3.74 0.01
33 33A 33B 33 1 1 -1 1.87 0.19
34 34A 34B 34 1 1 -1 3.78 0.45
35 35A 35B 35 1 1 -1 2.61 0.41
36 36A 36B 36 1 1 -1 1.78 0.39
37 37A 37B 37 1 1 -1 2.40 0.39
38 38A 38B 38 1 1 -1 3.00 0.19
39 39A 39B 39 1 1 -1 3.58 0.35
40 40A 40B 40 1 1 -1 2.90 0.47
41 41A 41B 41 1 1 -1 4.85 0.32
42 42A 42B 42 1 1 -1 4.14 0.13
43 43A 43B 43 1 1 -1 3.71 0.30
44 44A 44B 44 1 1 -1 2.01 0.11
45 45A 45B 45 1 1 -1 1.75 0.20
46 46A 46B 46 1 1 -1 4.26 0.21
47 47A 47B 47 1 1 -1 2.88 0.04
48 48A 48B 48 1 1 -1 3.54 -0.07
49 49A 49B 49 1 1 -1 3.33 0.05
50 50A 50B 50 1 1 -1 2.87 -0.02
51 51A 51B 51 1 1 -1 1.52 0.03
52 52A 52B 52 1 1 -1 4.71 0.08
53 53A 53B 53 1 1 -1 4.36 0.12
54 54A 54B 54 1 1 -1 3.28 0.45
55 55A 55B 55 1 1 -1 4.19 0.20
56 56A 56B 56 1 1 -1 3.23 0.23
57 57A 57B 57 1 1 -1 5.28 0.28
58 58A 58B 58 1 1 -1 4.15 -0.32
59 59A 59B 59 1 1 -1 2.85 0.13
60 60A 60B 60 1 1 -1 4.87 0.25
61 61A 61B 61 1 1 -1 2.91 0.24
62 62A 62B 62 1 1 -1 3.53 0.28
63 63A 63B 63 1 1 -1 3.80 0.16
64 64A 64B 64 1 1 -1 3.00 0.08
65 65A 65B 65 1 1 -1 3.99 0.21
66 66A 66B 66 1 1 -1 3.97 -0.05
MD 0.23
MAD 0.24
RMSD 0.30