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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1331581     -130.4965790     0.3634208     0.0000000 130.4965790
cm-1   2817.8     2820.5     -2.7      
eV -3541.103 0.349 -3540.754 -3550.993 0.350 -3550.643 9.889 -0.000 9.889 0.000 3550.993
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).