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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8485370     -130.2072275     0.3586905     0.0000000 130.2072275
cm-1   2943.8     2932.8     11.0      
eV -3533.358 0.365 -3532.993 -3543.119 0.364 -3542.755 9.760 0.001 9.762 0.000 3543.119
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).