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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2427731     -94.6066085     0.3638354     0.0000000 94.6066085
cm-1   7640.1     8431.1     -791.0      
eV -2564.476 0.947 -2563.529 -2574.377 1.045 -2573.331 9.900 -0.098 9.802 0.000 2574.377
A scaling factor of 0.9646 was used for the vibrational zero-point energy (VZPE).