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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/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 -130.0877759     -130.4567547     0.3689789     0.0000000 130.4567547
cm-1   2852.1     2850.0     2.1      
eV -3539.868 0.354 -3539.515 -3549.909 0.353 -3549.555 10.040 0.000 10.041 0.000 3549.909
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).