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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8417809     -130.2105518     0.3687710     0.0000000 130.2105518
cm-1   2966.9     2995.9     -29.0      
eV -3533.175 0.368 -3532.807 -3543.209 0.371 -3542.838 10.035 -0.004 10.031 0.000 3543.209
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).