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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9896121     -130.3534803     0.3638682     0.0000000 130.3534803
cm-1   2876.8     2897.8     -21.0      
eV -3537.197 0.357 -3536.841 -3547.099 0.359 -3546.739 9.901 -0.003 9.899 0.000 3547.099
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).