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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9767458     -130.3395784     0.3628327     0.0000000 130.3395784
cm-1   2903.2     2951.0     -47.8      
eV -3536.847 0.360 -3536.487 -3546.720 0.366 -3546.354 9.873 -0.006 9.867 0.000 3546.720
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).