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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/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 -129.4306148     -129.8126897     0.3820749     0.0000000 129.8126897
cm-1   2861.9     2861.0     0.9      
eV -3521.986 0.355 -3521.631 -3532.383 0.355 -3532.028 10.397 0.000 10.397 0.000 3532.383
A scaling factor of 0.984 was used for the vibrational zero-point energy (VZPE).