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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8486297     -130.2072124     0.3585826     0.0000000 130.2072124
cm-1   3362.6     2883.4     479.2      
eV -3533.361 0.417 -3532.944 -3543.118 0.357 -3542.761 9.758 0.059 9.817 0.000 3543.118
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).