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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 -94.2066048     -94.5561024     0.3494977     0.0000000 94.5561024
cm-1   7777.6     8436.9     -659.3      
eV -2563.492 0.964 -2562.528 -2573.002 1.046 -2571.956 9.510 -0.082 9.429 0.000 2573.002
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).