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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9656646     -130.3381321     0.3724675     0.0000000 130.3381321
cm-1   2942.2     2958.5     -16.3      
eV -3536.546 0.365 -3536.181 -3546.681 0.367 -3546.314 10.135 -0.002 10.133 0.000 3546.681
A scaling factor of 0.9697 was used for the vibrational zero-point energy (VZPE).