back to GMTKN55 main page
back to DC13 main page

DC13 reference data

Taken from Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126
and from (this work).
All values are in kcal/mol.

For each reaction, the relevant systems' names, the stoichiometry and the reference value are given.
The systems' names refer to the geometry files.
Negative values in the stoichiometry columns refer to reactants, positive values to products.
Example for reaction 8: 1 x (Total Energy of "be4") - 4 x (Total Energy of "be") = -92.0

# Systems Stoichiometry Ref.
1 ISO_E36 ISO_P36 1 -1 -1.0
2 c20cage c20bowl -1 1 -7.7
3 heptatriyne heptahexaene 1 -1 -15.2
4 tmethen omcb -2 1 -18.8
5 ISO_E35 ISO_P35 1 -1 -22.9
6 carbooxo2 carbooxo1 -1 1 -25.7
7 ethen ch2n2 13dip -1 -1 1 -38.9
8 be4 be 1 -4 -92.0
9 s2 s8 -4 1 -106.0
10 ISO_C8H8_1 ISO_C8H8_41 -1 1 109.92
11 o3 c2h2 o3_c2h2_add -1 -1 1 -65.3
12 o3 c2h4 o3_c2h4_add -1 -1 1 -58.7
13 C6Cl6 HCL C6H6 CL2 -1 -6 1 6 152.6