Reaction energy for A<->B reactions
Reaction energy for A->B reactions within QM9 for SZ/DZP/TZP basis set and 76 different postSCF functionals prepared from molecule calculations done with ADF.
This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986
Novo Nordisk Foundation (SURE, NNF19OC0057822)
Battery Interface Genome - Materials Acceleration Platform
European CommissionFind out more...