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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8522524     -130.2150042     0.3627518     0.0000000 130.2150042
cm-1   2906.1     2962.3     -56.2      
eV -3533.459 0.360 -3533.099 -3543.330 0.367 -3542.963 9.871 -0.007 9.864 0.000 3543.330
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).