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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.3898949     -93.7234706     0.3335757     0.0000000 93.7234706
cm-1   8021.8     8431.7     -409.9      
eV -2541.268 0.995 -2540.274 -2550.345 1.045 -2549.300 9.077 -0.051 9.026 0.000 2550.345
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).