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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/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 -129.8361849     -130.2056079     0.3694230     0.0000000 130.2056079
cm-1   2979.5     2999.8     -20.3      
eV -3533.022 0.369 -3532.653 -3543.075 0.372 -3542.703 10.053 -0.003 10.050 0.000 3543.075
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).