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physics.chem-ph2006★ 45 cited
The lowest singlet-triplet excitation energy of BN: a converged coupled cluster perspective
Amir Karton, Jan M. L. Martin
The notoriously small excitation energy of the BN diatomic has been calculated using high-order coupled cluster methods. Convergence has been established in both th…
physics.chem-ph2006★ 773 cited
W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions
Amir Karton, Elena Rabinovich, Jan M. L. Martin +1
In an attempt to improve on our earlier W3 theory [J. Chem. Phys. {\bf 120}, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected…