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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

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

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0296537     -130.4038251     0.3741714     0.0000000 130.4038251
cm-1   2914.7     2936.9     -22.2      
eV -3538.287 0.361 -3537.925 -3548.469 0.364 -3548.104 10.182 -0.003 10.179 0.000 3548.469
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).