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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0236955     -94.3811035     0.3574080     0.0000000 94.3811035
cm-1   7820.9     8504.6     -683.7      
eV -2558.515 0.970 -2557.545 -2568.240 1.054 -2567.186 9.726 -0.085 9.641 0.000 2568.240
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).