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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/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 -129.7877194     -130.1544670     0.3667475     0.0000000 130.1544670
cm-1   2861.4     2947.6     -86.3      
eV -3531.703 0.355 -3531.349 -3541.683 0.365 -3541.318 9.980 -0.011 9.969 0.000 3541.683
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).