Added ethanol and acetaldehyde on species.py

mhoffman / kmos

kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier

http://mhoffman.github.com/kmos/

GNU General Public License v3.0

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Added ethanol and acetaldehyde on species.py #63

Closed hprats closed 6 years ago

hprats commented 7 years ago

Added ethanol and acetaldehyde on species.py

mhoffman commented 7 years ago

Thanks for adding! Could you add a line here, please, how those vibrational frequencies were obtained? E.g. Code, Functional, Reference. Thanks again.

hprats commented 7 years ago

Hello!

Vibrational frequencies were obtained from experimental data from NIST CCCBDB, and symmetry numbers from Table 10.1 in C. Cramer "Essentials of Computational Chemistry", 2nd Ed.

Best, Hector P.