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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7917097     -130.1520197     0.3603100     0.0000000 130.1520197
cm-1   3001.0     3001.6     -0.6      
eV -3531.812 0.372 -3531.440 -3541.617 0.372 -3541.244 9.805 -0.000 9.804 0.000 3541.617
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).