| Exercises for ADF and ADF-GUI (difficulty: medium) | |
|---|---|
|
ADF-GUI: - Build water dimers - Build reactant complex and transition state structure for SN2 reaction - Build iron(ethylenediamine)2 compounds - Define phosphor-trihydroxide ligand |
ADF: - Interaction energies for repulsive and attractive water dimer - Inversion of ammonia - Success-story of DFT: CrO2F2 - SN2 reaction barrier - SN2 reaction barrier: metagga and hybrids - SN2 reaction barrier: solvent effects - Proton affinity of ammonia |
|
Also have a look at the standard examples | |
|
|
|
|
|