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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULLultrafine/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6226419     -93.9610645     0.3384227     0.0000000 93.9610645
cm-1   8027.9     8763.2     -735.3      
eV -2547.602 0.995 -2546.606 -2556.811 1.087 -2555.724 9.209 -0.091 9.118 0.000 2556.811
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).