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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)=FULL/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 -129.8047584     -130.1722715     0.3675132     0.0000000 130.1722715
cm-1   3028.4     3062.9     -34.4      
eV -3532.167 0.375 -3531.792 -3542.168 0.380 -3541.788 10.001 -0.004 9.996 0.000 3542.168
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).