Validation of electronic structure methods for isomerization reactions of large organic molecules

Chemical Compounds

• CCSD 93%
• Organic Molecule 79%
• Isomerization 68%
• Electronic State 63%
• Molecular Mechanic 42%
• Energy 40%
• Density Functional Theory 26%
• Chemistry 25%

Physics & Astronomy

• isomerization 100%
• functionals 80%
• electronic structure 64%
• molecules 45%
• set theory 17%
• chemistry 14%
• energy 10%
• electronics 8%