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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/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 -94.0178085     -94.3848108     0.3670023     0.0000000 94.3848108
cm-1   8268.4     8871.3     -602.8      
eV -2558.355 1.025 -2557.330 -2568.341 1.100 -2567.241 9.987 -0.075 9.912 0.000 2568.341
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).