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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0374144     -94.3984540     0.3610396     0.0000000 94.3984540
cm-1   7787.6     8404.2     -616.6      
eV -2558.888 0.966 -2557.923 -2568.713 1.042 -2567.671 9.824 -0.076 9.748 0.000 2568.713
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).