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Journal of Molecular Structure: THEOCHEM

Volumn 401, Issue 1-2, 1997, Pages 29-33

Electron correlation on torsional and inversion barrier heights of acetaldehyde and acetone in the S1(n,π*) state: CASSCF and CAS-MP2 study

(2) Setokuchi, Osamu a Simizu, Yukio a

a NATL INST FOR RSRC AND ENVIRON (Japan)

Author keywords

Acetaldehyde; Acetone; CASSCF; Inversion; Perturbation; Torsion

Indexed keywords

EID: 3142696605 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(96)05031-2 Document Type: Article

Times cited : (6)

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