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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2676020     -94.6305572     0.3629552     0.0000000 94.6305572
cm-1   7638.7     8436.5     -797.8      
eV -2565.152 0.947 -2564.205 -2575.028 1.046 -2573.982 9.877 -0.099 9.778 0.000 2575.028
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).