Rep:Mod:Sth13 logfiles

Tutorial: The Cope Rearrangement

Optimising Reactants and Products

1. Optimisation of 1,5-Hexadiene with anti-linkage (Anti4) conformer: log
2. Optimisation of 1,5-Hexadiene with gauche linkage (Gauche) conformer: log
3. Optimisation of 1,5-Hexadiene with lowest energy (Gauche3) conformer: log
4. Optimisation of Anti2 Conformer at HF/3-21G: log
5. Optimisation of Anti2 Conformer at DFT/B3LYP/6-31G*: log
6. Frequency Calculation of Anti2 Conformer at DFT/B3LYP/6-31G*: log

Optimisation of 'Chair' and 'Boat' Transition Structures

1. Optimisation of Allyl Fragment: log
2. Optimisation of the Chair Transition Structure TS (Berny): log
3. Optimisation of Chair Transition Structure using Frozen Coordinate Method: log
4. Optimisation of Boat Transition Structure using QST2: log
5. Frequency analysis of Boat Transition Structure: log
6. IRC for Chair Transition Structure: log
7. Optimisation of Boat Transition Strucure at DFT/B3LYP/6-31G*: log
8. Frequency analysis of Boat Transition Structure: log

Exercise: The Diels-Alder Cycloaddition

Reaction between Ethene and cis-Butadiene

1. Optimisation of Ethene: log
2. Optimiation of cis-Butadiene: log
3. Initial Optimisation of guess Transition Structure
4. Optimisation of Transition Structure with Frozen Coordinates
5. Optimisation of Transition Structure: log
6. Frequency Analysis of Optimised Transition Structure: log
7. IRC for Transition Structure: log

Reaction between Maleic Anhydride and Cyclohexa-1,3-diene

1. Optimistaion of Maleic Anhydride: log
2. Optimisation of Cyclohexa-1,3-diene: log
3. Optimisation of exo transition structure: log
4. Frequency analysis of exo transition structure: log
5. IRC for exo transition structure: log
6. Optimisation of endo transition structure: log
7. Frequency analysis of endo transition structure: log
8. IRC for endo transition structure: log