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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4637022     -129.8013029     0.3376007     -129.4543921 0.3469108
cm-1   2839.1     3167.5     -328.5      
eV -3522.886 0.352 -3522.534 -3532.073 0.393 -3531.680 9.187 -0.041 9.146 -3522.633 9.440
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).