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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/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 -129.9269872     -130.2985531     0.3715659     0.0000000 130.2985531
cm-1   2996.9     3019.0     -22.2      
eV -3535.493 0.372 -3535.122 -3545.604 0.374 -3545.230 10.111 -0.003 10.108 0.000 3545.604
A scaling factor of 0.9869 was used for the vibrational zero-point energy (VZPE).