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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CID/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.8519118     -94.1853245     0.3334127     0.0000000 94.1853245
cm-1   7888.1     8356.0     -467.9      
eV -2553.840 0.978 -2552.862 -2562.913 1.036 -2561.877 9.073 -0.058 9.015 0.000 2562.913
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).