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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/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 -93.7537050     -94.0683706     0.3146656     0.0000000 94.0683706
cm-1   7792.9     8523.9     -731.0      
eV -2551.168 0.966 -2550.202 -2559.731 1.057 -2558.674 8.562 -0.091 8.472 0.000 2559.731
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).