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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0244911     -130.3859784     0.3614873     0.0000000 130.3859784
cm-1   2868.9     2910.4     -41.5      
eV -3538.146 0.356 -3537.791 -3547.983 0.361 -3547.622 9.837 -0.005 9.831 0.000 3547.983
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).