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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2300550     -94.5887430     0.3586880     0.0000000 94.5887430
cm-1   7694.7     8436.2     -741.5      
eV -2564.130 0.954 -2563.176 -2573.891 1.046 -2572.845 9.760 -0.092 9.668 0.000 2573.891
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).