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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULLultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1983324     -94.5562852     0.3579528     0.0000000 94.5562852
cm-1   8041.7     8845.3     -803.6      
eV -2563.267 0.997 -2562.270 -2573.007 1.097 -2571.911 9.740 -0.100 9.641 0.000 2573.007
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).