Hybrid approach for free energy calculations with high-level methods: Application to the SN 2 reaction of CH Cl3 and O H- in water

INIS

• levels 100%
• water 100%
• applications 100%
• hybrids 100%
• free energy 100%
• mechanics 50%
• density functional method 50%
• electronic structure 50%
• aqueous solutions 50%

Chemistry

• Free Energy 100%
• Reaction Path 50%
• Electronic State 50%
• Condensed Phase 50%
• Coupled Cluster Theory 50%
• Aqueous Solution 50%
• Density Functional Theory 50%
• Molecular Mechanic 50%
• Phase Reaction 50%