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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBEultrafine/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1543765     -94.5087998     0.3544233     0.0000000 94.5087998
cm-1   7628.8     8408.3     -779.5      
eV -2562.071 0.946 -2561.125 -2571.715 1.042 -2570.673 9.644 -0.097 9.548 0.000 2571.715
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).