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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9902587     -94.3365620     0.3463033     0.0000000 94.3365620
cm-1   7685.2     8377.3     -692.0      
eV -2557.605 0.953 -2556.652 -2567.028 1.039 -2565.990 9.423 -0.086 9.338 0.000 2567.028
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).