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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8360745     -130.1940037     0.3579293     0.0000000 130.1940037
cm-1   2918.0     2977.5     -59.5      
eV -3533.019 0.362 -3532.657 -3542.759 0.369 -3542.390 9.740 -0.007 9.732 0.000 3542.759
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).