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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6314292     -93.9746492     0.3432199     0.0000000 93.9746492
cm-1   7332.0     8032.3     -700.3      
eV -2547.841 0.909 -2546.932 -2557.180 0.996 -2556.184 9.339 -0.087 9.253 0.000 2557.180
A scaling factor of 0.9535 was used for the vibrational zero-point energy (VZPE).