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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.2898172     -129.6590668     0.3692496     0.0000000 129.6590668
cm-1   2631.7     2560.1     71.7      
eV -3518.155 0.326 -3517.829 -3528.203 0.317 -3527.885 10.048 0.009 10.057 0.000 3528.203
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).