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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9988380     -94.3465995     0.3477614     -93.9692530 0.3773464
cm-1   7763.1     8445.4     -682.2      
eV -2557.838 0.963 -2556.876 -2567.302 1.047 -2566.254 9.463 -0.085 9.378 -2557.033 10.268
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).