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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7816035     -130.1435086     0.3619051     0.0000000 130.1435086
cm-1   2867.5     2913.7     -46.2      
eV -3531.537 0.356 -3531.182 -3541.385 0.361 -3541.024 9.848 -0.006 9.842 0.000 3541.385
A scaling factor of 0.9326 was used for the vibrational zero-point energy (VZPE).