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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9569179     -130.3245340     0.3676161     0.0000000 130.3245340
cm-1   2920.3     2929.3     -9.0      
eV -3536.308 0.362 -3535.946 -3546.311 0.363 -3545.948 10.003 -0.001 10.002 0.000 3546.311
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).