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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0046553     -130.3791901     0.3745348     0.0000000 130.3791901
cm-1   4208.7     2935.6     1273.1      
eV -3537.607 0.522 -3537.085 -3547.798 0.364 -3547.434 10.192 0.158 10.349 0.000 3547.798
A scaling factor of 0.9564 was used for the vibrational zero-point energy (VZPE).