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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0663501     -130.4411128     0.3747628     0.0000000 130.4411128
cm-1   2912.6     2986.7     -74.1      
eV -3539.285 0.361 -3538.924 -3549.483 0.370 -3549.113 10.198 -0.009 10.189 0.000 3549.483
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).