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S66 results

Density functional: APFD

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. APFD
1 01A 01B 01 1 1 -1 4.92 0.56
2 02A 02B 02 1 1 -1 5.59 0.59
3 03A 03B 03 1 1 -1 6.91 0.95
4 04A 04B 04 1 1 -1 8.10 0.82
5 05A 05B 05 1 1 -1 5.76 0.70
6 06A 06B 06 1 1 -1 7.55 1.08
7 07A 07B 07 1 1 -1 8.23 1.07
8 08A 08B 08 1 1 -1 5.01 0.59
9 09A 09B 09 1 1 -1 3.06 0.35
10 10A 10B 10 1 1 -1 4.16 0.28
11 11A 11B 11 1 1 -1 5.42 0.42
12 12A 12B 12 1 1 -1 7.27 0.89
13 13A 13B 13 1 1 -1 6.19 0.44
14 14A 14B 14 1 1 -1 7.45 0.76
15 15A 15B 15 1 1 -1 8.63 0.79
16 16A 16B 16 1 1 -1 5.12 0.33
17 17A 17B 17 1 1 -1 17.18 1.69
18 18A 18B 18 1 1 -1 6.86 0.83
19 19A 19B 19 1 1 -1 7.41 0.91
20 20A 20B 20 1 1 -1 19.09 2.90
21 21A 21B 21 1 1 -1 16.26 1.38
22 22A 22B 22 1 1 -1 19.49 2.25
23 23A 23B 23 1 1 -1 19.19 1.65
24 24A 24B 24 1 1 -1 2.82 0.73
25 25A 25B 25 1 1 -1 3.90 0.77
26 26A 26B 26 1 1 -1 9.83 2.14
27 27A 27B 27 1 1 -1 3.44 0.71
28 28A 28B 28 1 1 -1 5.71 1.18
29 29A 29B 29 1 1 -1 6.82 1.11
30 30A 30B 30 1 1 -1 1.43 0.18
31 31A 31B 31 1 1 -1 3.38 0.39
32 32A 32B 32 1 1 -1 3.74 0.29
33 33A 33B 33 1 1 -1 1.87 0.18
34 34A 34B 34 1 1 -1 3.78 0.85
35 35A 35B 35 1 1 -1 2.61 0.52
36 36A 36B 36 1 1 -1 1.78 0.36
37 37A 37B 37 1 1 -1 2.40 0.58
38 38A 38B 38 1 1 -1 3.00 0.68
39 39A 39B 39 1 1 -1 3.58 0.83
40 40A 40B 40 1 1 -1 2.90 0.56
41 41A 41B 41 1 1 -1 4.85 1.09
42 42A 42B 42 1 1 -1 4.14 0.99
43 43A 43B 43 1 1 -1 3.71 0.73
44 44A 44B 44 1 1 -1 2.01 0.26
45 45A 45B 45 1 1 -1 1.75 0.21
46 46A 46B 46 1 1 -1 4.26 0.88
47 47A 47B 47 1 1 -1 2.88 0.42
48 48A 48B 48 1 1 -1 3.54 0.36
49 49A 49B 49 1 1 -1 3.33 0.49
50 50A 50B 50 1 1 -1 2.87 0.42
51 51A 51B 51 1 1 -1 1.52 0.21
52 52A 52B 52 1 1 -1 4.71 1.12
53 53A 53B 53 1 1 -1 4.36 0.64
54 54A 54B 54 1 1 -1 3.28 0.83
55 55A 55B 55 1 1 -1 4.19 0.93
56 56A 56B 56 1 1 -1 3.23 0.48
57 57A 57B 57 1 1 -1 5.28 0.90
58 58A 58B 58 1 1 -1 4.15 -0.11
59 59A 59B 59 1 1 -1 2.85 0.27
60 60A 60B 60 1 1 -1 4.87 0.92
61 61A 61B 61 1 1 -1 2.91 0.80
62 62A 62B 62 1 1 -1 3.53 0.76
63 63A 63B 63 1 1 -1 3.80 0.77
64 64A 64B 64 1 1 -1 3.00 0.34
65 65A 65B 65 1 1 -1 3.99 0.36
66 66A 66B 66 1 1 -1 3.97 0.16
MD 0.75
MAD 0.75
RMSD 0.91