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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0253954     -94.3858757     0.3604803     0.0000000 94.3858757
cm-1   8035.5     8775.5     -739.9      
eV -2558.561 0.996 -2557.565 -2568.370 1.088 -2567.282 9.809 -0.092 9.717 0.000 2568.370
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).