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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0970239     -130.4659131     0.3688892     0.0000000 130.4659131
cm-1   2896.6     2897.1     -0.5      
eV -3540.120 0.359 -3539.761 -3550.158 0.359 -3549.799 10.038 -0.000 10.038 0.000 3550.158
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).