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S66 results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

/table>
# Systems Stoichiometry Ref. r2SCAN-3c
1 01A 01B 01 1 1 -1 4.92 0.00
2 02A 02B 02 1 1 -1 5.59 -0.03
3 03A 03B 03 1 1 -1 6.91 -0.06
4 04A 04B 04 1 1 -1 8.10 -0.13
5 05A 05B 05 1 1 -1 5.76 -0.03
6 06A 06B 06 1 1 -1 7.55 0.01
7 07A 07B 07 1 1 -1 8.23 0.06
8 08A 08B 08 1 1 -1 5.01 -0.02
9 09A 09B 09 1 1 -1 3.06 0.00
10 10A 10B 10 1 1 -1 4.16 -0.25
11 11A 11B 11 1 1 -1 5.42 -0.03
12 12A 12B 12 1 1 -1 7.27 -0.03
13 13A 13B 13 1 1 -1 6.19 -0.15
14 14A 14B 14 1 1 -1 7.45 0.03
15 15A 15B 15 1 1 -1 8.63 -0.03
16 16A 16B 16 1 1 -1 5.12 -0.09
17 17A 17B 17 1 1 -1 17.18 -0.39
18 18A 18B 18 1 1 -1 6.86 -0.24
19 19A 19B 19 1 1 -1 7.41 -0.34
20 20A 20B 20 1 1 -1 19.09 0.59
21 21A 21B 21 1 1 -1 16.26 -0.14
22 22A 22B 22 1 1 -1 19.49 -0.10
23 23A 23B 23 1 1 -1 19.19 -0.27
24 24A 24B 24 1 1 -1 2.82 0.16
25 25A 25B 25 1 1 -1 3.90 0.20
26 26A 26B 26 1 1 -1 9.83 0.92
27 27A 27B 27 1 1 -1 3.44 0.18
28 28A 28B 28 1 1 -1 5.71 0.35
29 29A 29B 29 1 1 -1 6.82 0.31
30 30A 30B 30 1 1 -1 1.43 0.16
31 31A 31B 31 1 1 -1 3.38 0.11
32 32A 32B 32 1 1 -1 3.74 0.03
33 33A 33B 33 1 1 -1 1.87 0.20
34 34A 34B 34 1 1 -1 3.78 -0.10
35 35A 35B 35 1 1 -1 2.61 -0.07
36 36A 36B 36 1 1 -1 1.78 -0.09
37 37A 37B 37 1 1 -1 2.40 -0.15
38 38A 38B 38 1 1 -1 3.00 -0.44
39 39A 39B 39 1 1 -1 3.58 0.03
40 40A 40B 40 1 1 -1 2.90 0.13
41 41A 41B 41 1 1 -1 4.85 0.10
42 42A 42B 42 1 1 -1 4.14 -0.05
43 43A 43B 43 1 1 -1 3.71 0.09
44 44A 44B 44 1 1 -1 2.01 -0.14
45 45A 45B 45 1 1 -1 1.75 0.02
46 46A 46B 46 1 1 -1 4.26 -0.02
47 47A 47B 47 1 1 -1 2.88 -0.01
48 48A 48B 48 1 1 -1 3.54 -0.15
49 49A 49B 49 1 1 -1 3.33 -0.02
50 50A 50B 50 1 1 -1 2.87 0.07
51 51A 51B 51 1 1 -1 1.52 -0.01
52 52A 52B 52 1 1 -1 4.71 0.65
53 53A 53B 53 1 1 -1 4.36 0.44
54 54A 54B 54 1 1 -1 3.28 0.71
55 55A 55B 55 1 1 -1 4.19 0.53
56 56A 56B 56 1 1 -1 3.23 0.30
57 57A 57B 57 1 1 -1 5.28 0.39
58 58A 58B 58 1 1 -1 4.15 -0.66
59 59A 59B 59 1 1 -1 2.85 -0.23
60 60A 60B 60 1 1 -1 4.87 0.41
61 61A 61B 61 1 1 -1 2.91 0.09
62 62A 62B 62 1 1 -1 3.53 0.07
63 63A 63B 63 1 1 -1 3.80 0.22
64 64A 64B 64 1 1 -1 3.00 -0.06
65 65A 65B 65 1 1 -1 3.99 0.03
66 66A 66B 66 1 1 -1 3.97 -0.08
MD 0.05
MAD 0.19
RMSD 0.27