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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9949992     -94.3435663     0.3485671     0.0000000 94.3435663
cm-1   7779.4     8419.4     -640.1      
eV -2557.734 0.965 -2556.769 -2567.219 1.044 -2566.175 9.485 -0.079 9.406 0.000 2567.219
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).