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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

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

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9678955     -130.3400693     0.3721738     0.0000000 130.3400693
cm-1   2934.1     2954.3     -20.2      
eV -3536.606 0.364 -3536.243 -3546.734 0.366 -3546.367 10.127 -0.003 10.125 0.000 3546.734
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).