Formaldehyde Single Point Energy

Table 7.9 UV spectra (as transition energies in eV) of acetone, acetaldehyde, and formaldehyde, calculated by time-dependent DFT, using Gaussian 98 [78]. The results of using MP2/6-311+G [110] and (calculations by the author) AMI geometries are compared both sets of calculations are single-point B3P86/6-311++G. For each molecule only 6 transitions, all singlets, are shown. The number of positive and negative deviations from experiment and the mean absolute errors are given...

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