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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.5140470     -25.8582710     0.3442240     0.0000000 25.8582710
cm-1   2741.8     3168.9     -427.1      
eV -694.273 0.340 -693.933 -703.639 0.393 -703.246 9.367 -0.053 9.314 0.000 703.639
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).