Rep:Mod:Joh13 logfiles
Log Files for Mod:Joh13
The Cope Rearrangement Tutorial
Optimising Reactants and Products
Optimising 1,5-Hexadiene Antiperiplanar Conformer
Anti1 optimisation: Media:ANTI1 CONFORMER JOH13.LOG
Optimising 1,5-Hexadiene Synperiplanar Conformer
Gauche6 optimisation: Media:GAUCHE6 CONFORMER JOH13.LOG
Optimising 1,5-Hexadiene Lowest Energy Conformer
Gauche3 optimisation: Media:GAUCHE3 CONFORMER JOH13.LOG
Optimising 1,5-Hexadiene Anti2 Conformer
Anti2 optimisation under Hartree Fock: Media:ANTI2 CONFORMER HF JOH13.LOG
Anti2 optimisation under DFT: Media:ANTI2 CONFORMER DFT JOH13.LOG
Frequency Analysis at 298.15 K
Anti2 frequency analysis: Media:ANTI2 CONFORMER FREQ JOH13.LOG
Optimising "Chair" and "Boat" Transition Structures
Optimised allyl fragment: Media:ALLYL FRAG JOH13.LOG
Chair Optimisation via Force Constant Calculation
Chair optimisation via force-constant method: Media:CHAIR FORCE CONSTANT OPT JOH13.LOG
Chair Optimisation via Freeze-Coordinate Method
Chair optimisation with frozen co-ordinates: Media:CHAIR CONFORMER FROZEN COORDS JOH13.LOG
Secondary optimisation with restrictions removed: Media:CHAIR CONFORMER FROZEN COORDS PT2 JOH13.LOG
Boat Optimisation via QST2 Method
Initial boat optimisation via QST2 method: Media:BOAT CONFORMER QST2 PT1 JOH13.LOG
Boat optimisation once reactant and product re-angled: Media:BOAT CONFORMER QST2 REANGLED JOH13.LOG
Boat Optimisation via QST3 Method
Boat optimisation via QST3 method: Media:BOAT CONFORMER QST3 JOH13.LOG
Intrinsic Reaction Coordinate of Transition Structures
IRC of chair structure obtained from the force-constant calculation: Media:CHAIR CONFORMER IRC JOH13.LOG
Activation Energies of Transition Structures
DFT 6-31G* of chair conformer: Media:CHAIR CONFORMER 631G JOH13.LOG
DFT 6-31G* of boat conformer: Media:BOAT CONFORMER 631G JOH13.LOG
DFT 6-31G* of anti 2 conformer: Media:ANTI2 CONFORMER DFT JOH13.LOG
Diels-Alder Cycloaddition Exercise
The Reaction of Cis Buta-1,3-diene with Ethene
Optimised cis buta-1,3-diene: File:BUTADIENE OPT JOH13.LOG
Optimised ethene: Media:ETHENE OPT JOH13.LOG
Optimisation of the Transition State
Optimised transition state with frozen co-ordinates: Media:DIELS ALDER FROZEN COORDS JOH13.LOG
Second optimisation without restraints: Media:DIELS ALDER TS JOH13.LOG
IRC calculation: Media:DIELS ALDER IRC JOH13.LOG
The Reaction of cyclohexa-1,3-diene with maleic anhydride
Cyclohexa-1,3-diene optimisation:Media:CYCLOHEXADIENE OPT JOH13.LOG
Maleic anhydride optimisation: File:MALEIC ANHYDRIDE OPT JOH13.LOG
Endo Transition state
Optimised structure with frozen co-ordinates: Media:ENDO FROZEN COORDS JOH13.LOG
Second optimisation without restraints: Media:ENDO OPT JOH13.LOG
IRC calculation: Media:ENDO IRC JOH13.LOG
Exo Transition state
Optimised structure with frozen co-ordinates: Media:EXO FROZEN JOH13.LOG
Second optimisation without restraints: Media:EXO OPT JOH13.LOG
IRC calculation: Media:EXO IRC JOH13.LOG