KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.
Author(s)
Rzepa, Henry
Type
Software / Code
Abstract
Calculation of harmonic isotope effects based on the normal vibrational wavenumbers of Reactant and an isotopomer, and transition state and the equivalent isotopomer.
Original version: H S Rzepa 1975, Austin Texas.
Literature references: doi: 10.1021/ja00493a008 and doi: 10.1021/ja00486a013 (1978).
Formatting and I/O changes: H S Rzepa, 1980, Imperial College.
Comments: H S Rzepa, July, 2015, Imperial College.
Compilation: gfortran kinisot.f -o kinisot.exe (Tested 3 July, 2015 on OS X 10.10.4). Compiler from http://hpc.sourceforge.net/ Version: gcc version 5.1.0 (GCC)
Original version: H S Rzepa 1975, Austin Texas.
Literature references: doi: 10.1021/ja00493a008 and doi: 10.1021/ja00486a013 (1978).
Formatting and I/O changes: H S Rzepa, 1980, Imperial College.
Comments: H S Rzepa, July, 2015, Imperial College.
Compilation: gfortran kinisot.f -o kinisot.exe (Tested 3 July, 2015 on OS X 10.10.4). Compiler from http://hpc.sourceforge.net/ Version: gcc version 5.1.0 (GCC)
Version
1
Date Issued
2015-07-03
Citation
2015
Copyright Statement
http://www.opensource.org/licenses/bsd-license.php
Subjects
Kinetic isotope effects