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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.9299375     -129.2855591     0.3556216     0.0000000 129.2855591
cm-1   2976.7     2709.3     267.4      
eV -3508.362 0.369 -3507.993 -3518.039 0.336 -3517.703 9.677 0.033 9.710 0.000 3518.039
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).