Article ID Journal Published Year Pages File Type
5379387 Chemical Physics Letters 2016 5 Pages PDF
Abstract
•Calculates an accurate heat of formation for sumanene by means of W1h theory.•Obtains a heat of formation for C60 via reactions involving corannulene and sumanene.•The reaction energies are calculated by means of G4(MP2) theory.•Suggests that the experimental heat of formation for C60 should be revised downwards.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry