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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0970970     -94.4590299     0.3619330     0.0000000 94.4590299
cm-1   8087.4     8865.1     -777.6      
eV -2560.512 1.003 -2559.510 -2570.361 1.099 -2569.262 9.849 -0.096 9.752 0.000 2570.361
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).