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input/kinetics/libraries/Fluoromethane Expand file tree Collapse file tree Original file line number Diff line number Diff line change 11#!/usr/bin/env python
22# encoding: utf-8
33
4- name = "CFG seed "
5- shortDesc = u"PFAS seed CFG group "
4+ name = "Fluoromethane "
5+ shortDesc = u"First principles based mech for C1 fluorinated species "
66longDesc = u"""
7- Franklin C. Goldsmith, Siddha Sharma, First principles based mech for C1 fluorinated species. Brown University SoE.
7+ Kinetics for fluoromethanes (PFAS) thermal destruction.
8+ DFT calculations were done using B2PLYPD3/cc-pVTZ level of theory.
9+ For reaction rate constants Master Equation System Solver (MESS) was used.
10+
11+ Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions.
12+ Siddha Sharma, Kento Abeywardane, and C. Franklin Goldsmith.
13+ The Journal of Physical Chemistry A 2023 127 (6), 1499-1511, DOI: 10.1021/acs.jpca.2c06623
814"""
915autoGenerated = False
1016entry (
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