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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0266796     -94.3797952     0.3531156     0.0000000 94.3797952
cm-1   7714.0     8404.7     -690.7      
eV -2558.596 0.956 -2557.640 -2568.205 1.042 -2567.163 9.609 -0.086 9.523 0.000 2568.205
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).