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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     0.0000000 93.4947804
cm-1   7694.7     8482.5     -787.8      
eV -2536.045 0.954 -2535.091 -2544.122 1.052 -2543.071 8.078 -0.098 7.980 0.000 2544.122
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).