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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7936330     -130.1557932     0.3621602     0.0000000 130.1557932
cm-1   2869.7     2892.8     -23.1      
eV -3531.864 0.356 -3531.509 -3541.719 0.359 -3541.361 9.855 -0.003 9.852 0.000 3541.719
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).