Added AIBN and its decomposition products to thermo libraries #319
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Calculated automatically by ARC 1.0.0 AIBN calcs done at CBS-QB3 Calcs for smaller species was done at DFT-CCSD(T)-F12
oscarwumit
reviewed
Mar 13, 2019
|
Yep! Multiplicity defaults to 1 if not supplied. |
mjohnson541
approved these changes
Mar 13, 2019
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Calculated automatically using ARC 1.0.0
AIBN (azobisisobutyronitrile) is a radical initiator. Here we give thermodata for it as well as for its immediate decomposition products.
AIBN calcs done at CBS-QB3
Calcs for the smaller species were done at CCSD(T)-F12/DFT
The data was added to the appropriate libraries in RMG
This is the first PR adding thermo calculated automatically. My only manual involvement was considering a rotor ARC mistakenly invalidated. I tried to provide a detailed description, and avoided reporting on execution time.