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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1010563     -130.4697476     0.3686913     0.0000000 130.4697476
cm-1   2912.0     2975.7     -63.7      
eV -3540.230 0.361 -3539.869 -3550.262 0.369 -3549.893 10.033 -0.008 10.025 0.000 3550.262
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).