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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4721407     -129.8138679     0.3417272     0.0000000 129.8138679
cm-1   2813.9     3177.3     -363.4      
eV -3523.116 0.349 -3522.767 -3532.415 0.394 -3532.021 9.299 -0.045 9.254 0.000 3532.415
A scaling factor of 0.912 was used for the vibrational zero-point energy (VZPE).