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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.4205921     -25.7862717     0.3656796     0.0000000 25.7862717
cm-1   2940.8     3116.6     -175.7      
eV -691.729 0.365 -691.365 -701.680 0.386 -701.294 9.951 -0.022 9.929 0.000 701.680
A scaling factor of 0.9014 was used for the vibrational zero-point energy (VZPE).