Free energy of reaction by density functional theory: Oxidative addition of ammonia by an iridium complex with PCP pincer ligands

Engineering & Materials Science

• Density functional theory 100%
• Iridium 98%
• Gibbs free energy 91%
• Ligands 89%
• Free energy 79%
• Ethers 78%
• Computer aided manufacturing 74%
• Ammonia 71%
• Geometry 40%
• Gases 38%

Chemical Compounds

• Ammonia 50%
• Gibbs Free Energy 50%
• Density Functional Theory 41%
• Diethyl Ether 36%
• Ligand 29%
• Gas 17%