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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4738099     -129.8604725     0.3866626     0.0000000 129.8604725
cm-1   2858.3     2884.5     -26.2      
eV -3523.162 0.354 -3522.807 -3533.683 0.358 -3533.326 10.522 -0.003 10.518 0.000 3533.683
A scaling factor of 0.9891 was used for the vibrational zero-point energy (VZPE).