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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

G3B3

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1921800     -94.5572500     0.3650700     0.0000000 94.5572500
cm-1   7993.2     8791.5     -798.3      
eV -2563.100 0.991 -2562.109 -2573.034 1.090 -2571.944 9.934 -0.099 9.835 0.000 2573.034
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).