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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULLultrafine/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1775628     -94.5328227     0.3552598     0.0000000 94.5328227
cm-1   8085.2     8880.0     -794.8      
eV -2562.702 1.002 -2561.699 -2572.369 1.101 -2571.268 9.667 -0.099 9.569 0.000 2572.369
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).