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Commits on Jan 24, 2011
Commits on Jan 23, 2011
  1. Update README

    committed Jan 23, 2011
  2. Move files into data folder, and update scripts to match.

    This tidies things up a bit now there are more files.
    committed Jan 23, 2011
Commits on Jan 20, 2011
  1. Updated results

    committed Jan 20, 2011
  2. Added chemgraphs for C3Hn species

    committed Jan 20, 2011
  3. Added dat files for C3Hn species, with frequencies.

    Frequencies taken from
    T. L. Nguyen, A. M. Mebel, and R. I. Kaiser. A Theoretical Investigation
    of the Triplet Carbon Atom C(3P) + Vinyl Radical C2H3(2A’) Reaction and
    Thermochemistry of C3Hn (n = 14) Species. The Journal of Physical Chemistry A,
    105(13):3284–3299, April 2001.
    http://pubs.acs.org/doi/abs/10.1021/jp003224c
    committed Jan 20, 2011
  4. Added two cyclic C3H and C3H2 species.

    Geometries entered from http://dx.doi.org/10.1016/j.chemphys.2008.01.057
    Accurate ab initio computation of thermochemical data for C3Hx (x=0,…,4) species
    Jorge Aguilera-Iparraguirre, A. Daniel Boese, Wim Kloppera, and Branko Ruscic
    committed Jan 20, 2011
Commits on Jan 13, 2011
  1. Change reference enthalpies

    committed Jan 13, 2011
Commits on Jan 12, 2011
  1. Makes complete Library.txt and RMG_Dictionary.txt

    Only species with a valid chemgraph are included in the library,
    others are commented out.
    The chemgraphs must start with the species name, and end with a blank line.
    committed Jan 12, 2011
  2. Chemgraphs for s1 t1 and t2.

    Note these must end with a blank line.
    committed Jan 12, 2011
  3. Results now go in results.txt

    committed Jan 12, 2011
  4. Corrected external symmetry numbers in the .dat files.

    Updated results also committed.
    committed Jan 12, 2011
  5. Makefile to run CanTherm: just type 'make'.

    Also committed the results
    committed Jan 12, 2011
  6. Created CanTherm input .dat files

    committed Jan 12, 2011
  7. This is a small project to get thermochemistry of CO3 into RMG.

    Start with a README
    committed Jan 12, 2011