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S66 results

Density functional: PW1PW

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 0.45 0.89
2 02A 02B 02 1 1 -1 5.59 0.06 0.78
3 03A 03B 03 1 1 -1 6.91 0.52 1.23
4 04A 04B 04 1 1 -1 8.10 -0.15 0.97
5 05A 05B 05 1 1 -1 5.76 -0.12 0.78
6 06A 06B 06 1 1 -1 7.55 -0.02 1.16
7 07A 07B 07 1 1 -1 8.23 -0.37 1.06
8 08A 08B 08 1 1 -1 5.01 0.29 0.85
9 09A 09B 09 1 1 -1 3.06 -0.50 0.52
10 10A 10B 10 1 1 -1 4.16 -0.80 0.52
11 11A 11B 11 1 1 -1 5.42 -1.51 0.52
12 12A 12B 12 1 1 -1 7.27 0.23 1.13
13 13A 13B 13 1 1 -1 6.19 -0.99 0.47
14 14A 14B 14 1 1 -1 7.45 -0.88 0.78
15 15A 15B 15 1 1 -1 8.63 -1.55 0.61
16 16A 16B 16 1 1 -1 5.12 -0.15 0.63
17 17A 17B 17 1 1 -1 17.18 -0.57 1.50
18 18A 18B 18 1 1 -1 6.86 0.23 1.08
19 19A 19B 19 1 1 -1 7.41 -0.20 1.00
20 20A 20B 20 1 1 -1 19.09 0.88 2.44
21 21A 21B 21 1 1 -1 16.26 -0.16 1.53
22 22A 22B 22 1 1 -1 19.49 0.17 1.96
23 23A 23B 23 1 1 -1 19.19 -0.24 1.66
24 24A 24B 24 1 1 -1 2.82 -3.64 -0.56
25 25A 25B 25 1 1 -1 3.90 -3.89 -0.61
26 26A 26B 26 1 1 -1 9.83 -6.05 -0.61
27 27A 27B 27 1 1 -1 3.44 -3.79 -0.59
28 28A 28B 28 1 1 -1 5.71 -5.27 -0.94
29 29A 29B 29 1 1 -1 6.82 -5.19 -0.92
30 30A 30B 30 1 1 -1 1.43 -1.99 -0.18
31 31A 31B 31 1 1 -1 3.38 -2.50 -0.12
32 32A 32B 32 1 1 -1 3.74 -2.16 -0.12
33 33A 33B 33 1 1 -1 1.87 -2.08 -0.19
34 34A 34B 34 1 1 -1 3.78 -3.67 0.35
35 35A 35B 35 1 1 -1 2.61 -2.45 0.43
36 36A 36B 36 1 1 -1 1.78 -1.73 0.35
37 37A 37B 37 1 1 -1 2.40 -2.40 0.26
38 38A 38B 38 1 1 -1 3.00 -2.90 0.17
39 39A 39B 39 1 1 -1 3.58 -3.40 -0.05
40 40A 40B 40 1 1 -1 2.90 -2.60 0.15
41 41A 41B 41 1 1 -1 4.85 -4.67 -0.10
42 42A 42B 42 1 1 -1 4.14 -4.16 -0.20
43 43A 43B 43 1 1 -1 3.71 -3.25 0.07
44 44A 44B 44 1 1 -1 2.01 -1.78 0.31
45 45A 45B 45 1 1 -1 1.75 -1.43 0.15
46 46A 46B 46 1 1 -1 4.26 -3.76 0.18
47 47A 47B 47 1 1 -1 2.88 -2.24 0.11
48 48A 48B 48 1 1 -1 3.54 -2.30 0.11
49 49A 49B 49 1 1 -1 3.33 -2.21 0.18
50 50A 50B 50 1 1 -1 2.87 -1.16 0.43
51 51A 51B 51 1 1 -1 1.52 -0.11 0.47
52 52A 52B 52 1 1 -1 4.71 -1.67 0.43
53 53A 53B 53 1 1 -1 4.36 -1.47 0.45
54 54A 54B 54 1 1 -1 3.28 -0.63 0.76
55 55A 55B 55 1 1 -1 4.19 -1.73 0.43
56 56A 56B 56 1 1 -1 3.23 -1.98 0.25
57 57A 57B 57 1 1 -1 5.28 -2.90 0.22
58 58A 58B 58 1 1 -1 4.15 -1.27 0.19
59 59A 59B 59 1 1 -1 2.85 0.25 0.66
60 60A 60B 60 1 1 -1 4.87 -0.22 0.97
61 61A 61B 61 1 1 -1 2.91 -2.57 0.23
62 62A 62B 62 1 1 -1 3.53 -2.81 0.30
63 63A 63B 63 1 1 -1 3.80 -2.66 0.05
64 64A 64B 64 1 1 -1 3.00 -1.64 0.34
65 65A 65B 65 1 1 -1 3.99 -0.06 0.68
66 66A 66B 66 1 1 -1 3.97 -1.92 0.12
MD -1.69 0.44
MAD 1.78 0.59
RMSD 2.31 0.76