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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8105187     -130.1842990     0.3737803     0.0000000 130.1842990
cm-1   3651.4     3012.2     639.2      
eV -3532.324 0.453 -3531.871 -3542.495 0.373 -3542.121 10.171 0.079 10.250 0.000 3542.495
A scaling factor of 0.9645 was used for the vibrational zero-point energy (VZPE).