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A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH 3 , H 2 O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes
Del Bene, Janet E., Alkorta, Ibon, Elguero, JoséVolume:
4
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct800111j
Date:
June, 2008
File:
PDF, 278 KB
english, 2008