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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8190624     -130.1753006     0.3562382     0.0000000 130.1753006
cm-1   2907.4     2889.9     17.5      
eV -3532.556 0.360 -3532.196 -3542.250 0.358 -3541.892 9.694 0.002 9.696 0.000 3542.250
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).