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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0261879     -130.3984557     0.3722678     0.0000000 130.3984557
cm-1   2945.2     2961.5     -16.3      
eV -3538.193 0.365 -3537.827 -3548.322 0.367 -3547.955 10.130 -0.002 10.128 0.000 3548.322
A scaling factor of 0.9656 was used for the vibrational zero-point energy (VZPE).