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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8496713     -130.2077740     0.3581027     0.0000000 130.2077740
cm-1   2926.6     2927.4     -0.7      
eV -3533.389 0.363 -3533.026 -3543.134 0.363 -3542.771 9.744 -0.000 9.744 0.000 3543.134
A scaling factor of 0.9628 was used for the vibrational zero-point energy (VZPE).