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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CID/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0650589     -94.4224684     0.3574095     0.0000000 94.4224684
cm-1   7757.3     8405.9     -648.6      
eV -2559.640 0.962 -2558.679 -2569.366 1.042 -2568.324 9.726 -0.080 9.645 0.000 2569.366
A scaling factor of 0.9265 was used for the vibrational zero-point energy (VZPE).