المؤلفون: Ronan Gleeson, Patrick A. Aggelund, Frederik C. Østergaard, Kasper F. Schaltz, Stephan P. A. Sauer

مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Cancer, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, smaller basis set, order perturbation theory, deviation statistics showed, density functional theory, born – oppenheimer, neglected nuclear motion, fixed nuclear geometry, exploring alternate methods, cc3 equilibrium calculations, cc3 // ccsd, vibrational wave function, ccsd // ccsd, vibrational averaging driver, level vibrational corrections, ccsd calculations, nuclear geometries, methods tested, vibrational corrections, solvation effects, results obtained, pbe0 exchange, numerically account, explored via, expectation value

Relation: https://figshare.com/articles/journal_contribution/Exploring_Alternate_Methods_for_the_Calculation_of_High-Level_Vibrational_Corrections_of_NMR_Spin_Spin_Coupling_Constants/25126298

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01223.s001
https://figshare.com/articles/journal_contribution/Exploring_Alternate_Methods_for_the_Calculation_of_High-Level_Vibrational_Corrections_of_NMR_Spin_Spin_Coupling_Constants/25126298

المؤلفون: Ronan Gleeson, Patrick A. Aggelund, Frederik C. Østergaard, Kasper F. Schaltz, Stephan P. A. Sauer

مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Cancer, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, smaller basis set, order perturbation theory, deviation statistics showed, density functional theory, born – oppenheimer, neglected nuclear motion, fixed nuclear geometry, exploring alternate methods, cc3 equilibrium calculations, cc3 // ccsd, vibrational wave function, ccsd // ccsd, vibrational averaging driver, level vibrational corrections, ccsd calculations, nuclear geometries, methods tested, vibrational corrections, solvation effects, results obtained, pbe0 exchange, numerically account, explored via, expectation value

Relation: https://figshare.com/articles/journal_contribution/Exploring_Alternate_Methods_for_the_Calculation_of_High-Level_Vibrational_Corrections_of_NMR_Spin_Spin_Coupling_Constants/25126298

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01223.s001