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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1344380     -94.4977237     0.3632857     0.0000000 94.4977237
cm-1   7681.0     8438.5     -757.6      
eV -2561.528 0.952 -2560.576 -2571.414 1.046 -2570.368 9.886 -0.094 9.792 0.000 2571.414
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).