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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9734518     -130.3472249     0.3737731     0.0000000 130.3472249
cm-1   2892.5     2775.2     117.2      
eV -3536.757 0.359 -3536.399 -3546.928 0.344 -3546.584 10.171 0.015 10.185 0.000 3546.928
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).