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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0983254     -94.4598189     0.3614935     0.0000000 94.4598189
cm-1   8074.2     8853.2     -779.0      
eV -2560.546 1.001 -2559.545 -2570.382 1.098 -2569.285 9.837 -0.097 9.740 0.000 2570.382
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).