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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.1979275     -93.4947804     0.2968529     -93.1725942 0.3221862
cm-1   7720.2     8510.7     -790.4      
eV -2536.045 0.957 -2535.087 -2544.122 1.055 -2543.067 8.078 -0.098 7.980 -2535.355 8.767
A scaling factor of 0.9056 was used for the vibrational zero-point energy (VZPE).