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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0138732     -94.3633260     0.3494528     0.0000000 94.3633260
cm-1   7737.2     8434.0     -696.8      
eV -2558.248 0.959 -2557.288 -2567.757 1.046 -2566.711 9.509 -0.086 9.423 0.000 2567.757
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).