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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2549160     -94.6153181     0.3604020     0.0000000 94.6153181
cm-1   7946.4     8803.0     -856.6      
eV -2564.807 0.985 -2563.821 -2574.614 1.091 -2573.522 9.807 -0.106 9.701 0.000 2574.614
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).