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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.9397640     -129.2918874     0.3521234     0.0000000 129.2918874
cm-1   2589.6     2625.1     -35.4      
eV -3508.629 0.321 -3508.308 -3518.211 0.325 -3517.886 9.582 -0.004 9.577 0.000 3518.211
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).