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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9365361     -130.3097501     0.3732140     0.0000000 130.3097501
cm-1   2918.0     2941.9     -24.0      
eV -3535.753 0.362 -3535.391 -3545.909 0.365 -3545.544 10.156 -0.003 10.153 0.000 3545.909
A scaling factor of 0.9699 was used for the vibrational zero-point energy (VZPE).