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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/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 -94.2540491     -94.6164612     0.3624121     0.0000000 94.6164612
cm-1   7647.6     8435.7     -788.2      
eV -2564.783 0.948 -2563.835 -2574.645 1.046 -2573.599 9.862 -0.098 9.764 0.000 2574.645
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).