S. Matzinger et Mp. Fulscher, METHYL SUBSTITUTION IN CARBENES - A THEORETICAL PREDICTION OF THE SINGLET-TRIPLET ENERGY SEPARATION OF DIMETHYLCARBENE, Journal of physical chemistry, 99(27), 1995, pp. 10747-10751
Ab initio calculations on the singlet-triplet energy separation of dim
etylcarbene are reported. Correlation methods based on a single determ
inant reference function as well as the multiconfigurational approach
are used in combination with various basis sets. Our best calculation
predicts, inaccord with recent experiments, a singlet-triplet splittin
g of 1.64 kcal/mol in favor of the singlet state of dimethylcarbene.