How should we calculate transition state geometries for radical reactions? The effect of spin contamination on the prediction of geometries for open-shell saddle points

Physics & Astronomy

• saddle points 98%
• contamination 77%
• geometry 48%
• predictions 46%
• electronic structure 32%
• configuration interaction 22%
• wave functions 16%
• approximation 11%
• atoms 10%
• electrons 9%
• energy 6%

Chemical Compounds

• Radical Reaction 100%
• Electron Spin 72%
• Transition State 71%
• Electronic State 32%
• Electron Correlation 25%
• Wave Function 25%
• Ab Initio Calculation 18%
• Energy 10%