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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.9189306     -129.2722038     0.3532732     0.0000000 129.2722038
cm-1   2789.6     2724.6     64.9      
eV -3508.063 0.346 -3507.717 -3517.676 0.338 -3517.338 9.613 0.008 9.621 0.000 3517.676
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).