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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1494759     -94.5158199     0.3663440     0.0000000 94.5158199
cm-1   7964.1     8753.9     -789.8      
eV -2561.938 0.987 -2560.950 -2571.906 1.085 -2570.821 9.969 -0.098 9.871 0.000 2571.906
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).