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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8387407     -130.2082583     0.3695176     0.0000000 130.2082583
cm-1   2895.6     2917.9     -22.3      
eV -3533.092 0.359 -3532.733 -3543.147 0.362 -3542.785 10.055 -0.003 10.052 0.000 3543.147
A scaling factor of 0.9712 was used for the vibrational zero-point energy (VZPE).