Performance of density functional theory procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals

Citation

Chan, B, Gilbert, A, Gill, P et al 2014, 'Performance of density functional theory procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals', Journal of Chemical Theory and Computation (JCTC), vol. 10, no. 9, pp. 3777-3783.

Year

2014

ANU Authors

Field of Research

  • Quantum Chemistry

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