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

Ventura ON; Kieninger M; Denis PA; Cachau RE

Chemical Physics Letters, Vol.355, No.3-4, 207-213, 2002

DOI10.1016/S0009-2614(02)00104-5 Export Citation

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

Ventura ON, Kieninger M, Denis PA, Cachau RE

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. (C) 2002 Published by Elsevier Science B.V.