Rep:Mod:Jab213 1
jab213 log files
Tutorial: The Cope Rearrangement
Reagents Optimisation
- 1,5-hexadiene with an anti-linkage optimisation (HF/3-21G): log
- 1,5-hexadiene with gauche-linkage optimisation (HF/3-21G): log
- Lowest energy 1,5-hexadiene conformer optimisation (HF/3-21G): log
- Lowest energy antiperiplanar 1,5-hexadiene optimisation (HF/3-21G): log
- Lowest energy antiperiplanar 1,5-hexadiene optimisation (DFT/6-31G*): log
- Lowest energy antiperiplanar 1,5-hexadiene Frequency (DFT/6-31G*): log
Transition Structures
- Allyl fragment optimisation (HF/3-21G): log
- Chair TS(Berny) optimisation by force constant calculation (HF/3-21G): log
- Chair TS(Berny) optimisation by frozen coordinate calculation (HF/3-21G): log
- Boat TS(QST2) optimisation from antiperiplanar conformation (HF/3-21G): log
- Boat TS(QST2) optimisation from gauche conformation (HF/3-21G): log
- Boat TS(QST3) optimisation from gauche conformation (HF/3-21G): log
- 50 step IRC of chair TS forward reaction. (HF/3-21G): log
- Boat TS(QST2) optimisation from gauche conformation (DFT/6-31G*): log
- Chair TS(Berny) optimisation by force constant calculation (DFT/6-31G*): log
Exercise: Diels-Alder Cycloadditions
Butadiene, Ethene Reaction
- Ethene optimisation (HF/3-21G):log
- Ethene optimisation (AM1): log
- Cis-butadiene optimisation (HF/3-21G): log
- Cis-butadiene optimisation (AM1):log
- Cis-butadiene, Ethene TS Optimisation (AM1):log
- Cis-butadiene, Ethene TS IRC, 60 steps (AM1): log