Theoretical studies of the infrared and
โ
Constantine P. Vlahacos; Hendrik F. Hameka; James O. Jensen
๐
Article
๐
1996
๐
Elsevier Science
๐
English
โ 229 KB
We present computations of the structure and of the vibrational frequencies of the cubane molecule at the Hartree-Fock and the MP2 levels of theory with the 6-311G \* basis set. We also present empirical correction factors for all computational data. The agreement between the corrected theoretical a