obthermo(1) | General Commands Manual (urm) | obthermo(1) |
NAME
obthermo
— extract
the thermochemistry for a molecule
SYNOPSIS
obthermo |
[options] filename |
DESCRIPTION
The obthermo tool can be used to extract the thermochemistry, e.g. enthalpy and Gibbs energy of formation, and the standard entropy from e.g. a Gaussian calculation.
OPTIONS
SEE ALSO
The web pages for Open Babel can be found at: http://openbabel.org/
AUTHORS
Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see http://openbabel.org/wiki/THANKS
COPYRIGHT
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and other
contributors.
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
October 10, 2019 | Open Babel 3.1 |