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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8670944     -130.2304674     0.3633730     0.0000000 130.2304674
cm-1   2904.9     2905.7     -0.9      
eV -3533.863 0.360 -3533.503 -3543.751 0.360 -3543.391 9.888 -0.000 9.888 0.000 3543.751
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).