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S66 results

Density functional: revPBE

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 -1.19 -0.09 -0.25
2 02A 02B 02 1 1 -1 5.59 -1.96 -0.23 -0.41
3 03A 03B 03 1 1 -1 6.91 -1.33 0.32 0.27
4 04A 04B 04 1 1 -1 8.10 -3.00 -0.38 -0.70
5 05A 05B 05 1 1 -1 5.76 -2.18 -0.18 -0.29
6 06A 06B 06 1 1 -1 7.55 -2.30 0.40 0.35
7 07A 07B 07 1 1 -1 8.23 -3.25 -0.12 -0.32
8 08A 08B 08 1 1 -1 5.01 -1.40 -0.12 -0.24
9 09A 09B 09 1 1 -1 3.06 -2.14 0.14 -0.05
10 10A 10B 10 1 1 -1 4.16 -2.97 0.09 -0.13
11 11A 11B 11 1 1 -1 5.42 -4.42 -0.03 -0.44
12 12A 12B 12 1 1 -1 7.27 -2.02 0.14 -0.04
13 13A 13B 13 1 1 -1 6.19 -3.58 -0.50 -0.66
14 14A 14B 14 1 1 -1 7.45 -3.46 0.11 0.11
15 15A 15B 15 1 1 -1 8.63 -4.80 -0.29 -0.42
16 16A 16B 16 1 1 -1 5.12 -2.02 -0.37 -0.50
17 17A 17B 17 1 1 -1 17.18 -5.26 -0.93 -0.86
18 18A 18B 18 1 1 -1 6.86 -1.59 0.25 0.29
19 19A 19B 19 1 1 -1 7.41 -2.22 0.26 0.38
20 20A 20B 20 1 1 -1 19.09 -4.34 -0.73 -0.65
21 21A 21B 21 1 1 -1 16.26 -4.59 -0.79 -0.88
22 22A 22B 22 1 1 -1 19.49 -4.90 -0.95 -0.88
23 23A 23B 23 1 1 -1 19.19 -5.07 -0.93 -0.93
24 24A 24B 24 1 1 -1 2.82 -6.26 -0.19 0.60
25 25A 25B 25 1 1 -1 3.90 -6.88 -0.19 0.57
26 26A 26B 26 1 1 -1 9.83 -11.67 -0.12 0.08
27 27A 27B 27 1 1 -1 3.44 -6.65 -0.20 0.57
28 28A 28B 28 1 1 -1 5.71 -9.52 -0.58 0.14
29 29A 29B 29 1 1 -1 6.82 -9.55 -0.60 0.05
30 30A 30B 30 1 1 -1 1.43 -3.81 -0.18 0.24
31 31A 31B 31 1 1 -1 3.38 -5.21 -0.19 0.02
32 32A 32B 32 1 1 -1 3.74 -4.76 -0.38 -0.11
33 33A 33B 33 1 1 -1 1.87 -4.06 -0.15 0.21
34 34A 34B 34 1 1 -1 3.78 -7.61 0.87 0.35
35 35A 35B 35 1 1 -1 2.61 -5.16 0.52 0.19
36 36A 36B 36 1 1 -1 1.78 -3.62 0.28 0.16
37 37A 37B 37 1 1 -1 2.40 -4.97 0.38 0.15
38 38A 38B 38 1 1 -1 3.00 -5.86 0.50 0.17
39 39A 39B 39 1 1 -1 3.58 -6.51 0.30 0.36
40 40A 40B 40 1 1 -1 2.90 -5.11 0.18 0.25
41 41A 41B 41 1 1 -1 4.85 -9.02 0.41 0.09
42 42A 42B 42 1 1 -1 4.14 -7.87 0.21 0.04
43 43A 43B 43 1 1 -1 3.71 -6.38 0.19 0.08
44 44A 44B 44 1 1 -1 2.01 -4.03 0.51 0.17
45 45A 45B 45 1 1 -1 1.75 -3.23 0.15 0.22
46 46A 46B 46 1 1 -1 4.26 -7.80 0.48 -0.10
47 47A 47B 47 1 1 -1 2.88 -4.48 0.21 0.26
48 48A 48B 48 1 1 -1 3.54 -4.81 0.14 0.07
49 49A 49B 49 1 1 -1 3.33 -4.59 0.26 0.26
50 50A 50B 50 1 1 -1 2.87 -3.07 0.40 0.23
51 51A 51B 51 1 1 -1 1.52 -1.04 0.28 0.20
52 52A 52B 52 1 1 -1 4.71 -4.38 0.12 0.07
53 53A 53B 53 1 1 -1 4.36 -3.97 0.11 -0.04
54 54A 54B 54 1 1 -1 3.28 -2.53 0.62 0.44
55 55A 55B 55 1 1 -1 4.19 -4.28 0.50 0.40
56 56A 56B 56 1 1 -1 3.23 -4.38 0.40 0.31
57 57A 57B 57 1 1 -1 5.28 -6.15 0.38 0.36
58 58A 58B 58 1 1 -1 4.15 -3.45 -0.44 -0.56
59 59A 59B 59 1 1 -1 2.85 -1.00 -0.01 -0.19
60 60A 60B 60 1 1 -1 4.87 -2.60 0.16 0.01
61 61A 61B 61 1 1 -1 2.91 -5.48 0.35 0.05
62 62A 62B 62 1 1 -1 3.53 -6.09 0.43 -0.00
63 63A 63B 63 1 1 -1 3.80 -5.62 -0.02 0.07
64 64A 64B 64 1 1 -1 3.00 -4.01 0.23 -0.06
65 65A 65B 65 1 1 -1 3.99 -1.51 0.06 0.18
66 66A 66B 66 1 1 -1 3.97 -4.40 0.01 -0.04
MD -4.44 0.02 -0.01
MAD 4.44 0.32 0.28
RMSD 4.96 0.40 0.37