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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/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 -129.8547819     -130.2178060     0.3630241     0.0000000 130.2178060
cm-1   2867.3     2949.3     -82.1      
eV -3533.528 0.355 -3533.173 -3543.407 0.366 -3543.041 9.878 -0.010 9.868 0.000 3543.407
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).