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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0292866     -94.3896439     0.3603573     0.0000000 94.3896439
cm-1   8046.0     8792.1     -746.0      
eV -2558.667 0.998 -2557.669 -2568.473 1.090 -2567.383 9.806 -0.092 9.713 0.000 2568.473
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).