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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1106465     -94.4542997     0.3436533     0.0000000 94.4542997
cm-1   8160.4     8830.7     -670.4      
eV -2560.881 1.012 -2559.869 -2570.232 1.095 -2569.137 9.351 -0.083 9.268 0.000 2570.232
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).