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S66 results

Density functional: B3LYP-NL

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. VV10
1 01A 01B 01 1 1 -1 4.92 0.64
2 02A 02B 02 1 1 -1 5.59 0.55
3 03A 03B 03 1 1 -1 6.91 0.77
4 04A 04B 04 1 1 -1 8.10 0.63
5 05A 05B 05 1 1 -1 5.76 0.58
6 06A 06B 06 1 1 -1 7.55 0.62
7 07A 07B 07 1 1 -1 8.23 0.77
8 08A 08B 08 1 1 -1 5.01 0.63
9 09A 09B 09 1 1 -1 3.06 0.15
10 10A 10B 10 1 1 -1 4.16 0.09
11 11A 11B 11 1 1 -1 5.42 0.14
12 12A 12B 12 1 1 -1 7.27 0.65
13 13A 13B 13 1 1 -1 6.19 0.22
14 14A 14B 14 1 1 -1 7.45 0.28
15 15A 15B 15 1 1 -1 8.63 0.22
16 16A 16B 16 1 1 -1 5.12 0.38
17 17A 17B 17 1 1 -1 17.18 1.27
18 18A 18B 18 1 1 -1 6.86 0.73
19 19A 19B 19 1 1 -1 7.41 0.67
20 20A 20B 20 1 1 -1 19.09 2.01
21 21A 21B 21 1 1 -1 16.26 1.12
22 22A 22B 22 1 1 -1 19.49 1.61
23 23A 23B 23 1 1 -1 19.19 1.26
24 24A 24B 24 1 1 -1 2.82 -0.45
25 25A 25B 25 1 1 -1 3.90 -0.53
26 26A 26B 26 1 1 -1 9.83 0.05
27 27A 27B 27 1 1 -1 3.44 -0.51
28 28A 28B 28 1 1 -1 5.71 -0.54
29 29A 29B 29 1 1 -1 6.82 -0.41
30 30A 30B 30 1 1 -1 1.43 -0.37
31 31A 31B 31 1 1 -1 3.38 -0.37
32 32A 32B 32 1 1 -1 3.74 -0.25
33 33A 33B 33 1 1 -1 1.87 -0.39
34 34A 34B 34 1 1 -1 3.78 -0.03
35 35A 35B 35 1 1 -1 2.61 -0.10
36 36A 36B 36 1 1 -1 1.78 -0.16
37 37A 37B 37 1 1 -1 2.40 -0.21
38 38A 38B 38 1 1 -1 3.00 -0.10
39 39A 39B 39 1 1 -1 3.58 -0.37
40 40A 40B 40 1 1 -1 2.90 -0.32
41 41A 41B 41 1 1 -1 4.85 -0.30
42 42A 42B 42 1 1 -1 4.14 -0.27
43 43A 43B 43 1 1 -1 3.71 -0.22
44 44A 44B 44 1 1 -1 2.01 -0.29
45 45A 45B 45 1 1 -1 1.75 -0.20
46 46A 46B 46 1 1 -1 4.26 -0.23
47 47A 47B 47 1 1 -1 2.88 -0.49
48 48A 48B 48 1 1 -1 3.54 -0.43
49 49A 49B 49 1 1 -1 3.33 -0.48
50 50A 50B 50 1 1 -1 2.87 -0.35
51 51A 51B 51 1 1 -1 1.52 -0.02
52 52A 52B 52 1 1 -1 4.71 -0.24
53 53A 53B 53 1 1 -1 4.36 -0.14
54 54A 54B 54 1 1 -1 3.28 0.04
55 55A 55B 55 1 1 -1 4.19 -0.26
56 56A 56B 56 1 1 -1 3.23 -0.41
57 57A 57B 57 1 1 -1 5.28 -0.54
58 58A 58B 58 1 1 -1 4.15 -0.20
59 59A 59B 59 1 1 -1 2.85 0.32
60 60A 60B 60 1 1 -1 4.87 0.34
61 61A 61B 61 1 1 -1 2.91 -0.14
62 62A 62B 62 1 1 -1 3.53 -0.11
63 63A 63B 63 1 1 -1 3.80 -0.39
64 64A 64B 64 1 1 -1 3.00 -0.19
65 65A 65B 65 1 1 -1 3.99 0.30
66 66A 66B 66 1 1 -1 3.97 -0.19
MD 0.09
MAD 0.43
RMSD 0.56