Rep:Mod:eb1613 files
Page List
The Calculations Log files can be found here
For main Introduction/conclusion page click here
For Excerise 1 page click here
For Excerise 2 page click here
For Excerise 3 page click here
Third Year Computational Lab Transition States - Emily Brown
Log Files for DFT calculations using B3LYP/6-31G(d)
Exercise 1:
Butadiene file is linked here
Ethene file is linked here
Transition State file is linked here
IRC file is linked here
Product is linked here
Exercise 2:
1,3-Dioxole file is linked here
Cyclohexadiene file is linked here
Endo-TS file is linked here
Exo-TS file is linked here
Exo Product file is linked here
Endo Product file is linked here
Exercise 3:
Sulfur Di-oxide file is linked here
Diene file is linked here
Cheletropic TS file is linked here
Diels-Alder Exo TS file is linked here
Diels-Alder Exo IRC file is linked here
Diels-Alder Exo product file is linked here
Diels-Alder Endo TS file is linked here
Diels-Alder Endo IRC file is linked here
Diels-Alder Endo product file is linked here
Cheletopic Product file is linked here
Cheletopic IRC file is linked here