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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.3767878     -93.6997539     0.3229661     0.0000000 93.6997539
cm-1   7722.4     8326.9     -604.5      
eV -2540.912 0.957 -2539.954 -2549.700 1.032 -2548.668 8.788 -0.075 8.713 0.000 2549.700
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).