Performance of the OPBE exchange-correlation functional

Keyphrases

• Small Molecules 100%
• Density Functional Theory 100%
• Exchange-correlation Functionals 100%
• Reaction Barrier 50%
• Singlet 50%
• Atomization Energy 50%
• Spin State 50%
• Iron Complexes 50%
• SN2 Reaction 50%
• Zero-point Vibrational Energy 50%
• Metallocenes 50%
• Geometry Optimization 50%

Chemistry

• Density Functional Theory 100%
• Metallocene 50%
• Enthalpy of Atomization 50%
• Spin State 50%
• Iron Complex 50%
• Zero-Point Vibrational Energy 50%