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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9081763     -130.2784310     0.3702548     0.0000000 130.2784310
cm-1   2895.6     2965.7     -70.1      
eV -3534.981 0.359 -3534.622 -3545.056 0.368 -3544.689 10.075 -0.009 10.066 0.000 3545.056
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).