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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4998449     -129.8394140     0.3395691     0.0000000 129.8394140
cm-1   2864.5     3170.7     -306.2      
eV -3523.870 0.355 -3523.515 -3533.110 0.393 -3532.717 9.240 -0.038 9.202 0.000 3533.110
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).