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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0094504     -94.3651444     0.3556940     0.0000000 94.3651444
cm-1   8463.0     9075.6     -612.6      
eV -2558.127 1.049 -2557.078 -2567.806 1.125 -2566.681 9.679 -0.076 9.603 0.000 2567.806
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).