Abstract
The adiabatic ionization potential and electron affinity for CH 2O have been calculated using high levels of ab initio molecular orbital theory. Harmonic vibrational frequencies and zero-point energies also have been predicted. At the CCSD(T)/6-311++G(3df,3pd) level of theory, the adiabatic ionization potential is calculated as 10.82 eV as compared to the experimental literature value of 10.8887±0.0030 eV. The electron affinity is calculated to be −0.96 eV, compared to the experimental literature value of −0.65±0.05 eV.
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