Influence of density functionals and basis sets on one-bond carbon-carbon NMR spin-spin coupling constants

INIS

• carbon 83%
• spin 83%
• coupling constants 66%
• nmr 33%
• molecules 33%
• functionals 33%
• accuracy 16%
• comparative evaluations 16%
• values 16%
• cost 16%
• density 16%
• experimental data 16%
• hybrids 16%
• hybridization 16%
• atoms 16%
• density functional method 16%

Chemistry

• Basis Set 100%
• Carbon 66%
• Spin-Spin Coupling Constant 50%
• Coupling Constant 50%
• EPR Spectroscopy 33%
• DFT-B3LYP Calculation 33%
• Chemical Bond 33%
• Molecule 33%
• NMR Spectroscopy 33%
• Density Functional Theory 16%
• Carbon Atom 16%
• Hybrid Functionals 16%
• Density 16%