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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2967724     -94.6581869     0.3614145     0.0000000 94.6581869
cm-1   7629.9     8444.0     -814.1      
eV -2565.946 0.946 -2565.000 -2575.780 1.047 -2574.733 9.835 -0.101 9.734 0.000 2575.780
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).