Rep:Mod:azaleacomp logfiles

The Cope Rearrangement

Optimising the Reactants and Products

1,5-Hexadiene Anti-1 Conformation (HF/3-21G): log

1,5-Hexadiene Gauche-1 Conformation (HF/3-21G): log

1,5-Hexadiene Gauche-3 Conformation (HF/3-21G): log

1,5-Hexadiene Anti-2 Conformation (HF/3-21G): log

1,5-Hexadiene Anti-2 Conformation (DFT/6-21G): log

Optimising the 'Chair' and 'Boat' Transition Structures

Chair TS Optimisation: Computing Force Constants (HF/3-21G): log

Chair TS Optimisation: Computing Force Constants (DFT/6-21G): log

Chair TS Optimisation: Frozen Coordinate Method (HF/3-21G): log

Boat TS Optimisation: QTS2 Method (HF/3-21G): log

Boat TS Optimisation: QTS2 Method (DFT/6-21G): log

Chair TS IRC: log

Chair TS IRC: Optimised: log

The Diels-Alder Cycloaddition Reaction

D.A. Cycloaddition of Cis-Butadiene and Ethene

Envelope TS Optimisation and Frequency (Semi-Empirical/AM1): log

Envelope TS IRC (Semi-Empirical/AM1): log

D.A. Cycloaddition of Cyclohexa-1,3-diene and Maleic Anhydride

Exo- TS Optimisation and Frequency (Semi-Empirical/AM1): log

Exo- TS IRC: log

Endo- TS Optimisation and Frequency (Semi-Empirical/AM1): log

Endo- TS IRC: log