Rep:Mod:lm2510

Computational Chemistry: Module 2 Layla Malouf

Day 1, 12/11/2012: Basic Calculations

The molecule BH₃ was optimised using GaussView 5.0.9, run under the following settings:

• Calculation type: Optimisation (OPT)
• Method: B3LYP
• Basis Set: 3-21G

The calculation took less that 1 minute......