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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/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 -129.5130443     -129.8515884     0.3385441     0.0000000 129.8515884
cm-1   2851.8     3160.0     -308.2      
eV -3524.229 0.354 -3523.876 -3533.441 0.392 -3533.050 9.212 -0.038 9.174 0.000 3533.441
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).