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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/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 -94.2198166     -94.5841294     0.3643128     0.0000000 94.5841294
cm-1   7975.1     8793.0     -817.9      
eV -2563.852 0.989 -2562.863 -2573.765 1.090 -2572.675 9.913 -0.101 9.812 0.000 2573.765
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).