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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7736547     -130.1345284     0.3608737     0.0000000 130.1345284
cm-1   2871.8     2914.3     -42.5      
eV -3531.321 0.356 -3530.965 -3541.141 0.361 -3540.779 9.820 -0.005 9.815 0.000 3541.141
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).