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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1180747     -130.4883515     0.3702768     0.0000000 130.4883515
cm-1   3020.4     3105.5     -85.1      
eV -3540.693 0.374 -3540.318 -3550.769 0.385 -3550.384 10.076 -0.011 10.065 0.000 3550.769
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).