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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7031746     -94.0473090     0.3441344     0.0000000 94.0473090
cm-1   7626.1     8353.8     -727.7      
eV -2549.793 0.946 -2548.848 -2559.157 1.036 -2558.122 9.364 -0.090 9.274 0.000 2559.157
A scaling factor of 0.9549 was used for the vibrational zero-point energy (VZPE).