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S66 results

Density functional: MPW2PLYP

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) D3(BJ)
1 01A 01B 01 1 1 -1 4.92 0.50 0.77 0.70
2 02A 02B 02 1 1 -1 5.59 0.30 0.74 0.64
3 03A 03B 03 1 1 -1 6.91 0.34 0.78 0.71
4 04A 04B 04 1 1 -1 8.10 0.08 0.78 0.60
5 05A 05B 05 1 1 -1 5.76 0.16 0.71 0.64
6 06A 06B 06 1 1 -1 7.55 -0.07 0.65 0.61
7 07A 07B 07 1 1 -1 8.23 -0.09 0.80 0.68
8 08A 08B 08 1 1 -1 5.01 0.38 0.72 0.66
9 09A 09B 09 1 1 -1 3.06 -0.20 0.42 0.39
10 10A 10B 10 1 1 -1 4.16 -0.46 0.36 0.27
11 11A 11B 11 1 1 -1 5.42 -0.88 0.37 0.21
12 12A 12B 12 1 1 -1 7.27 0.23 0.79 0.66
13 13A 13B 13 1 1 -1 6.19 -0.40 0.49 0.44
14 14A 14B 14 1 1 -1 7.45 -0.61 0.41 0.42
15 15A 15B 15 1 1 -1 8.63 -0.95 0.38 0.34
16 16A 16B 16 1 1 -1 5.12 0.11 0.59 0.53
17 17A 17B 17 1 1 -1 17.18 -0.30 0.99 0.91
18 18A 18B 18 1 1 -1 6.86 0.27 0.79 0.74
19 19A 19B 19 1 1 -1 7.41 -0.05 0.69 0.67
20 20A 20B 20 1 1 -1 19.09 0.43 1.41 1.29
21 21A 21B 21 1 1 -1 16.26 -0.14 0.92 0.79
22 22A 22B 22 1 1 -1 19.49 0.08 1.20 1.09
23 23A 23B 23 1 1 -1 19.19 -0.16 1.02 0.91
24 24A 24B 24 1 1 -1 2.82 -2.28 -0.42 0.05
25 25A 25B 25 1 1 -1 3.90 -2.40 -0.41 0.03
26 26A 26B 26 1 1 -1 9.83 -3.58 -0.24 -0.12
27 27A 27B 27 1 1 -1 3.44 -2.36 -0.41 0.04
28 28A 28B 28 1 1 -1 5.71 -3.23 -0.59 -0.24
29 29A 29B 29 1 1 -1 6.82 -3.09 -0.47 -0.16
30 30A 30B 30 1 1 -1 1.43 -1.35 -0.26 -0.02
31 31A 31B 31 1 1 -1 3.38 -1.59 -0.14 -0.02
32 32A 32B 32 1 1 -1 3.74 -1.34 -0.09 0.02
33 33A 33B 33 1 1 -1 1.87 -1.37 -0.22 -0.01
34 34A 34B 34 1 1 -1 3.78 -2.38 0.10 0.04
35 35A 35B 35 1 1 -1 2.61 -1.68 0.08 0.05
36 36A 36B 36 1 1 -1 1.78 -1.22 0.04 0.08
37 37A 37B 37 1 1 -1 2.40 -1.65 -0.02 -0.00
38 38A 38B 38 1 1 -1 3.00 -1.88 -0.00 0.02
39 39A 39B 39 1 1 -1 3.58 -2.22 -0.17 -0.05
40 40A 40B 40 1 1 -1 2.90 -1.79 -0.11 -0.02
41 41A 41B 41 1 1 -1 4.85 -2.93 -0.12 -0.19
42 42A 42B 42 1 1 -1 4.14 -2.56 -0.13 -0.13
43 43A 43B 43 1 1 -1 3.71 -2.05 -0.02 -0.04
44 44A 44B 44 1 1 -1 2.01 -1.16 0.13 0.06
45 45A 45B 45 1 1 -1 1.75 -0.97 0.00 0.09
46 46A 46B 46 1 1 -1 4.26 -2.34 0.09 -0.08
47 47A 47B 47 1 1 -1 2.88 -1.48 -0.04 0.01
48 48A 48B 48 1 1 -1 3.54 -1.40 0.09 0.07
49 49A 49B 49 1 1 -1 3.33 -1.46 0.01 0.05
50 50A 50B 50 1 1 -1 2.87 -0.81 0.17 0.12
51 51A 51B 51 1 1 -1 1.52 -0.10 0.26 0.24
52 52A 52B 52 1 1 -1 4.71 -1.24 0.06 0.01
53 53A 53B 53 1 1 -1 4.36 -0.99 0.20 0.14
54 54A 54B 54 1 1 -1 3.28 -0.43 0.43 0.36
55 55A 55B 55 1 1 -1 4.19 -1.22 0.11 0.09
56 56A 56B 56 1 1 -1 3.23 -1.37 -0.00 0.01
57 57A 57B 57 1 1 -1 5.28 -2.01 -0.09 -0.03
58 58A 58B 58 1 1 -1 4.15 -0.69 0.22 0.15
59 59A 59B 59 1 1 -1 2.85 0.33 0.59 0.53
60 60A 60B 60 1 1 -1 4.87 -0.30 0.45 0.33
61 61A 61B 61 1 1 -1 2.91 -1.60 0.12 0.04
62 62A 62B 62 1 1 -1 3.53 -1.74 0.18 0.06
63 63A 63B 63 1 1 -1 3.80 -1.75 -0.09 -0.05
64 64A 64B 64 1 1 -1 3.00 -1.02 0.20 0.11
65 65A 65B 65 1 1 -1 3.99 0.04 0.50 0.53
66 66A 66B 66 1 1 -1 3.97 -1.14 0.11 0.10
MD -1.05 0.26 0.26
MAD 1.15 0.38 0.29
RMSD 1.46 0.50 0.43