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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(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 -127.9464266     -130.1516401     2.2052135     0.0000000 130.1516401
cm-1   2711.9     2921.2     -209.4      
eV -3481.599 0.336 -3481.263 -3541.606 0.362 -3541.244 60.007 -0.026 59.981 0.000 3541.606
A scaling factor of 0.9707 was used for the vibrational zero-point energy (VZPE).