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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9580412     -130.3250921     0.3670509     0.0000000 130.3250921
cm-1   2889.2     2918.8     -29.6      
eV -3536.338 0.358 -3535.980 -3546.326 0.362 -3545.964 9.988 -0.004 9.984 0.000 3546.326
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).