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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2449871     -94.5946084     0.3496213     0.0000000 94.5946084
cm-1   7756.8     8443.6     -686.8      
eV -2564.537 0.962 -2563.575 -2574.050 1.047 -2573.003 9.514 -0.085 9.429 0.000 2574.050
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).