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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROHF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4940524     -129.8402901     0.3462377     0.0000000 129.8402901
cm-1   2951.2     3135.5     -184.3      
eV -3523.712 0.366 -3523.346 -3533.134 0.389 -3532.745 9.422 -0.023 9.399 0.000 3533.134
A scaling factor of 0.901 was used for the vibrational zero-point energy (VZPE).