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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYPultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3066406     -94.6694011     0.3627605     0.0000000 94.6694011
cm-1   7630.2     8443.7     -813.5      
eV -2566.214 0.946 -2565.268 -2576.085 1.047 -2575.039 9.871 -0.101 9.770 0.000 2576.085
A scaling factor of 0.9667 was used for the vibrational zero-point energy (VZPE).