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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2784206     -94.6398941     0.3614735     0.0000000 94.6398941
cm-1   7643.5     8431.9     -788.4      
eV -2565.446 0.948 -2564.499 -2575.282 1.045 -2574.237 9.836 -0.098 9.738 0.000 2575.282
A scaling factor of 0.9581 was used for the vibrational zero-point energy (VZPE).