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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4=FULL/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 -94.1451832     -94.5172304     0.3720472     0.0000000 94.5172304
cm-1   8163.0     8759.4     -596.4      
eV -2561.821 1.012 -2560.809 -2571.945 1.086 -2570.859 10.124 -0.074 10.050 0.000 2571.945
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).