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DC13 results

Density functional: r2SCAN-3c

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

1.86 -1.00 11.56 -7.70 14.01 -15.20 0.79 -18.80 0.18 -22.90 18.49 -25.70 2.14 -38.90 -28.96 -92.00 20.22 -106.00 3.57 109.92 -2.79 -65.30 1.41 -58.70 -3.22 152.60
# Systems Stoichiometry Ref. r2SCAN-3c
1 ISO_E36 ISO_P36 1 -1 -1.0 1.86
2 c20cage c20bowl -1 1 -7.7 11.56
3 heptatriyne heptahexaene 1 -1 -15.2 14.01
4 tmethen omcb -2 1 -18.8 0.79
5 ISO_E35 ISO_P35 1 -1 -22.9 0.18
6 carbooxo2 carbooxo1 -1 1 -25.7 18.49
7 ethen ch2n2 13dip -1 -1 1 -38.9 2.14
8 be4 be 1 -4 -92.0 -28.96
9 s2 s8 -4 1 -106.0 20.22
10 ISO_C8H8_1 ISO_C8H8_41 -1 1 109.92 3.57
11 o3 c2h2 o3_c2h2_add -1 -1 1 -65.3 -2.79
12 o3 c2h4 o3_c2h4_add -1 -1 1 -58.7 1.41
13 C6Cl6 HCL C6H6 CL2 -1 -6 1 6 152.6 -3.22
MD 3.02
MAD 8.40
RMSD 12.28