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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=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 -93.3769722     -93.7083201     0.3313479     0.0000000 93.7083201
cm-1   8315.3     8817.3     -502.0      
eV -2540.917 1.031 -2539.886 -2549.933 1.093 -2548.840 9.016 -0.062 8.954 0.000 2549.933
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).