Density functional computational thermochemistry: solving the discrepancy between MO and DFT calculations on the enthalpy of formation of sulfine, CH2SO

The enthalpy of formation of sulfine is computed at the density functional (DFT) level to solve the discrepancy between previously recommended theoretical values. In agreement with the most recent CBS-QB3 calculations, which predict a value of −30±6 kJ/mol, DFT calculations on isodesmic reactions predict a value of −38±10 kJ/mol. Previous estimations of −9±14 kJ/mol (at the MO level) and −52±10 kJ/mol (at the DFT level) are discussed and shown to be artifacts of the methods of calculation employed.