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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CISD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8847883     -130.2491155     0.3643272     0.0000000 130.2491155
cm-1   3480.7     3249.4     231.3      
eV -3534.345 0.432 -3533.913 -3544.259 0.403 -3543.856 9.914 0.029 9.943 0.000 3544.259
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).