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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7627692     -130.1304050     0.3676358     0.0000000 130.1304050
cm-1   3603.2     2958.0     645.2      
eV -3531.025 0.447 -3530.578 -3541.028 0.367 -3540.662 10.004 0.080 10.084 0.000 3541.028
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).