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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9682200     -130.3426290     0.3744091     0.0000000 130.3426290
cm-1   2916.2     2932.9     -16.7      
eV -3536.615 0.362 -3536.254 -3546.803 0.364 -3546.440 10.188 -0.002 10.186 0.000 3546.803
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).