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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROHF/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4369409     -129.7911518     0.3542109     0.0000000 129.7911518
cm-1   2827.9     3023.0     -195.1      
eV -3522.158 0.351 -3521.808 -3531.797 0.375 -3531.422 9.639 -0.024 9.614 0.000 3531.797
A scaling factor of 0.8559 was used for the vibrational zero-point energy (VZPE).