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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/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 -129.9742901     -130.3376714     0.3633813     0.0000000 130.3376714
cm-1   2907.5     2966.4     -58.8      
eV -3536.780 0.360 -3536.420 -3546.668 0.368 -3546.301 9.888 -0.007 9.881 0.000 3546.668
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).