Ethane calculations

These calculations were conducted in gausian with the 1st optimisation and frequency calculation carried out at the 3-21G basis set and the final optimisation and frequency calculation at 6-311G(d,p) level, ie so comparisons may be made between the ethane and ammonia borane

List of DOI lins
Calculation	Staggered output	Eclipsed output
1st optimisation	checkpoint file log file	checkpoint file text file
1st frequency caluclation	http://hdl.handle.net/10042/to-3311	http://hdl.handle.net/10042/to-3308
Final optimisation	http://hdl.handle.net/10042/to-3312	http://hdl.handle.net/10042/to-3309
Final frequency caluclation	http://hdl.handle.net/10042/to-3313	http://hdl.handle.net/10042/to-3314
NBO analysis	http://hdl.handle.net/10042/to-3316	http://hdl.handle.net/10042/to-3315