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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.5126599     -129.8506278     0.3379679     0.0000000 129.8506278
cm-1   2853.1     3160.3     -307.2      
eV -3524.219 0.354 -3523.865 -3533.415 0.392 -3533.023 9.197 -0.038 9.158 0.000 3533.415
A scaling factor of 0.9084 was used for the vibrational zero-point energy (VZPE).