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YBDE18 results

Density functional: r2SCAN-3c

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

# Systems Stoichiometry Ref. r2SCAN-3c
1 f2s-cbh22 f2s cbh22 -1 1 1 57.17 -6.90
2 f2s-ch2 f2s ch2 -1 1 1 91.14 -8.09
3 h2s-cbh22 h2s cbh22 -1 1 1 20.96 -6.34
4 h2s-ch2 h2s ch2 -1 1 1 36.40 -9.38
5 me2s-cbh22 me2s cbh22 -1 1 1 38.99 -7.54
6 me2s-ch2 me2s ch2 -1 1 1 51.74 -9.62
7 nf3-cbh22 nf3 cbh22 -1 1 1 12.31 3.47
8 nf3-ch2 nf3 ch2 -1 1 1 53.73 -0.51
9 nh3-cbh22 nh3 cbh22 -1 1 1 32.58 -4.07
10 nh3-ch2 nh3 ch2 -1 1 1 28.87 -7.81
11 nme3-cbh22 nme3 cbh22 -1 1 1 42.11 -6.08
12 nme3-ch2 nme3 ch2 -1 1 1 42.81 -8.56
13 pf3-cbh22 pf3 cbh22 -1 1 1 52.28 -8.98
14 pf3-ch2 pf3 ch2 -1 1 1 76.37 -10.15
15 ph3-cbh22 ph3 cbh22 -1 1 1 44.80 -7.56
16 ph3-ch2 ph3 ch2 -1 1 1 60.11 -9.65
17 pme3-cbh22 pme3 cbh22 -1 1 1 66.59 -8.27
18 pme3-ch2 pme3 ch2 -1 1 1 78.00 -9.97
MD -7.00
MAD 7.38
RMSD 7.79