Structure, vibrational spectra and energetics of OBrO+

Structural, energetic and vibrational frequency data for OBrO+ are calculated at the MP2, MP4 and CCSD(T) levels of theory. The adiabatic ionization potential for OBrO is estimated to be 234.3±3 kcal mol−1, and is calibrated using the adiabatic ionization potential for OClO. From the calibration, the probable uncertainty in the adiabatic potential for OBrO is estimated.