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S66 results

Density functional: B97-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) D3(BJ)
1 01A 01B 01 1 1 -1 4.92 -0.06 -0.20
2 02A 02B 02 1 1 -1 5.59 -0.02 -0.15
3 03A 03B 03 1 1 -1 6.91 0.28 0.32
4 04A 04B 04 1 1 -1 8.10 -0.34 -0.56
5 05A 05B 05 1 1 -1 5.76 -0.50 -0.55
6 06A 06B 06 1 1 -1 7.55 0.36 0.46
7 07A 07B 07 1 1 -1 8.23 -0.05 -0.15
8 08A 08B 08 1 1 -1 5.01 -0.11 -0.21
9 09A 09B 09 1 1 -1 3.06 0.09 -0.04
10 10A 10B 10 1 1 -1 4.16 0.02 -0.08
11 11A 11B 11 1 1 -1 5.42 -0.04 -0.32
12 12A 12B 12 1 1 -1 7.27 0.12 0.06
13 13A 13B 13 1 1 -1 6.19 -0.52 -0.57
14 14A 14B 14 1 1 -1 7.45 0.07 0.24
15 15A 15B 15 1 1 -1 8.63 -0.27 -0.23
16 16A 16B 16 1 1 -1 5.12 -0.40 -0.49
17 17A 17B 17 1 1 -1 17.18 -0.68 -0.46
18 18A 18B 18 1 1 -1 6.86 0.21 0.36
19 19A 19B 19 1 1 -1 7.41 0.24 0.48
20 20A 20B 20 1 1 -1 19.09 -0.20 -0.00
21 21A 21B 21 1 1 -1 16.26 -0.51 -0.48
22 22A 22B 22 1 1 -1 19.49 -0.54 -0.33
23 23A 23B 23 1 1 -1 19.19 -0.60 -0.47
24 24A 24B 24 1 1 -1 2.82 -0.24 0.73
25 25A 25B 25 1 1 -1 3.90 -0.28 0.69
26 26A 26B 26 1 1 -1 9.83 -0.39 0.27
27 27A 27B 27 1 1 -1 3.44 -0.27 0.70
28 28A 28B 28 1 1 -1 5.71 -0.88 0.16
29 29A 29B 29 1 1 -1 6.82 -0.87 0.09
30 30A 30B 30 1 1 -1 1.43 -0.18 0.36
31 31A 31B 31 1 1 -1 3.38 -0.34 0.07
32 32A 32B 32 1 1 -1 3.74 -0.51 -0.08
33 33A 33B 33 1 1 -1 1.87 -0.14 0.36
34 34A 34B 34 1 1 -1 3.78 0.52 0.38
35 35A 35B 35 1 1 -1 2.61 0.44 0.33
36 36A 36B 36 1 1 -1 1.78 -0.34 -0.32
37 37A 37B 37 1 1 -1 2.40 -0.22 -0.25
38 38A 38B 38 1 1 -1 3.00 0.40 0.31
39 39A 39B 39 1 1 -1 3.58 0.13 0.48
40 40A 40B 40 1 1 -1 2.90 0.15 0.43
41 41A 41B 41 1 1 -1 4.85 0.05 0.19
42 42A 42B 42 1 1 -1 4.14 -0.03 0.16
43 43A 43B 43 1 1 -1 3.71 -0.02 0.17
44 44A 44B 44 1 1 -1 2.01 0.40 0.28
45 45A 45B 45 1 1 -1 1.75 0.06 0.28
46 46A 46B 46 1 1 -1 4.26 0.21 0.03
47 47A 47B 47 1 1 -1 2.88 0.05 0.29
48 48A 48B 48 1 1 -1 3.54 0.03 0.15
49 49A 49B 49 1 1 -1 3.33 0.12 0.31
50 50A 50B 50 1 1 -1 2.87 0.26 0.22
51 51A 51B 51 1 1 -1 1.52 0.23 0.20
52 52A 52B 52 1 1 -1 4.71 0.01 0.08
53 53A 53B 53 1 1 -1 4.36 0.03 0.03
54 54A 54B 54 1 1 -1 3.28 0.56 0.49
55 55A 55B 55 1 1 -1 4.19 0.33 0.39
56 56A 56B 56 1 1 -1 3.23 0.24 0.33
57 57A 57B 57 1 1 -1 5.28 0.22 0.42
58 58A 58B 58 1 1 -1 4.15 -0.38 -0.45
59 59A 59B 59 1 1 -1 2.85 -0.14 -0.31
60 60A 60B 60 1 1 -1 4.87 0.12 0.04
61 61A 61B 61 1 1 -1 2.91 0.18 0.15
62 62A 62B 62 1 1 -1 3.53 0.22 0.10
63 63A 63B 63 1 1 -1 3.80 -0.16 0.15
64 64A 64B 64 1 1 -1 3.00 0.03 -0.05
65 65A 65B 65 1 1 -1 3.99 0.18 0.34
66 66A 66B 66 1 1 -1 3.97 -0.03 0.08
MD -0.06 0.08
MAD 0.26 0.29
RMSD 0.33 0.34