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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0254051     -94.3853351     0.3599301     0.0000000 94.3853351
cm-1   7771.4     8494.0     -722.5      
eV -2558.561 0.964 -2557.598 -2568.356 1.053 -2567.302 9.794 -0.090 9.705 0.000 2568.356
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).