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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULLultrafine/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1788202     -94.5402613     0.3614411     0.0000000 94.5402613
cm-1   8068.9     8861.9     -793.0      
eV -2562.736 1.000 -2561.736 -2572.571 1.099 -2571.473 9.835 -0.098 9.737 0.000 2572.571
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).