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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2763420     -94.6327961     0.3564542     0.0000000 94.6327961
cm-1   7616.5     8433.7     -817.2      
eV -2565.390 0.944 -2564.445 -2575.089 1.046 -2574.044 9.700 -0.101 9.598 0.000 2575.089
A scaling factor of 0.997 was used for the vibrational zero-point energy (VZPE).