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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1887015     -94.5475020     0.3588006     0.0000000 94.5475020
cm-1   7651.7     8444.8     -793.0      
eV -2563.005 0.949 -2562.056 -2572.768 1.047 -2571.721 9.763 -0.098 9.665 0.000 2572.768
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).