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Reproducibility in science: calculated kinetic isotope effects for cyclopropyl carbonyl radical.
| Title: | Reproducibility in science: calculated kinetic isotope effects for cyclopropyl carbonyl radical. |
| Authors: | Rzepa, H |
| Item 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. Calculated kinetic isotope effects, without tunnelling corrections, for the ring opening of cyclopropylcarbinyl radical using a variety of different Hamiltonians and basis sets. |
| Content Version: | 1 |
| Issue Date: | 11-Jul-2015 |
| URI: | http://hdl.handle.net/10044/1/77089 |
| DOI: | https://doi.org/10.5281/zenodo.19949 |
| Copyright Statement: | http://creativecommons.org/publicdomain/zero/1.0/legalcode |
| Keywords: | KIE CCSD(T) CASSCF(5,5) B3LYP 6-31G(d) Def2-QZVPP |
| Appears in Collections: | Faculty of Natural Sciences - Research Data |