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BSR36 results

Density functional: r2SCAN-3c

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

# Systems Stoichiometry Ref. r2SCAN-3c
1 c2h6 h1 ch4 5 -1 -4 9.54 -0.28
2 c2h6 h2 ch4 5 -1 -4 9.50 -0.26
3 c2h6 h3 ch4 5 -1 -4 11.09 -0.28
4 c2h6 h4 ch4 5 -1 -4 8.85 -0.34
5 c2h6 h5 ch4 5 -1 -4 8.64 -0.21
6 c2h6 h6 ch4 6 -1 -5 10.81 -0.26
7 c2h6 h7 ch4 6 -1 -5 12.74 -0.31
8 c2h6 h8 ch4 6 -1 -5 11.70 -0.31
9 c2h6 h9 ch4 6 -1 -5 13.20 -0.36
10 c2h6 h10 ch4 6 -1 -5 11.07 -0.42
11 c2h6 h11 ch4 6 -1 -5 12.49 -0.62
12 c2h6 h12 ch4 6 -1 -5 12.35 -0.39
13 c2h6 h13 ch4 6 -1 -5 10.99 -0.40
14 c2h6 h14 ch4 6 -1 -5 9.83 -0.54
15 c2h6 h15 ch4 7 -1 -6 14.27 -0.97
16 c2h6 r1 ch4 5 -1 -5 2.24 -0.16
17 c2h6 r2 ch4 6 -1 -6 10.56 0.07
18 c2h6 r3 ch4 6 -1 -6 6.11 -0.11
19 c2h6 r4 ch4 7 -1 -7 14.67 -0.05
20 c2h6 r5 ch4 7 -1 -7 10.21 -0.26
21 c2h6 r6 ch4 7 -1 -7 9.78 -0.06
22 c2h6 r7 ch4 7 -1 -7 8.72 -0.17
23 c2h6 r8 ch4 7 -1 -7 10.10 -0.14
24 c2h6 r9 ch4 7 -1 -7 9.47 -0.07
25 c2h6 r10 ch4 11 -1 -12 18.55 -0.34
26 c2h6 r11 ch4 11 -1 -12 8.93 -0.50
27 c2h6 r12 ch4 11 -1 -12 14.56 -0.32
28 c2h6 r13 ch4 11 -1 -12 25.52 -0.11
29 c2h6 r14 ch4 11 -1 -12 22.86 -0.17
30 c2h6 r15 ch4 13 -1 -14 27.25 -0.35
31 c2h6 r16 ch4 12 -1 -12 24.96 -0.37
32 c2h6 c1 ch4 12 -1 -14 26.82 -0.19
33 c2h6 c2 ch4 14 -1 -16 38.34 -0.35
34 c2h6 c3 ch4 14 -1 -16 31.09 -1.11
35 c2h6 c4 ch4 16 -1 -18 49.82 -0.22
36 c2h6 c5 ch4 18 -1 -22 45.46 -0.50
MD -0.32
MAD 0.32
RMSD 0.39