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Reproducibility in science: calculated kinetic isotope effects for cyclopropyl carbonyl radical.
Author(s)
Rzepa, Henry
Type
Dataset
Abstract
Calculated kinetic isotope effects, without tunnelling corrections, for the ring opening of cyclopropylcarbinyl radical using a variety of different Hamiltonians and basis sets.
Version
1
Date Issued
2015-07-11
Citation
2015
URI
DOI
Copyright Statement
http://creativecommons.org/publicdomain/zero/1.0/legalcode
Subjects
KIE
CCSD(T)
CASSCF(5,5)
B3LYP
6-31G(d)
Def2-QZVPP