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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3102148     -129.6790950     0.3688803     0.0000000 129.6790950
cm-1   2705.1     2718.1     -13.0      
eV -3518.710 0.335 -3518.375 -3528.748 0.337 -3528.411 10.038 -0.002 10.036 0.000 3528.748
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).