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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.9397640     -129.2918875     0.3521235     0.0000000 129.2918875
cm-1   2611.5     2648.6     -37.2      
eV -3508.629 0.324 -3508.306 -3518.211 0.328 -3517.883 9.582 -0.005 9.577 0.000 3518.211
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).