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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0990541     -130.4706757     0.3716216     0.0000000 130.4706757
cm-1   2877.2     2917.4     -40.1      
eV -3540.175 0.357 -3539.819 -3550.288 0.362 -3549.926 10.112 -0.005 10.107 0.000 3550.288
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).