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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7416237     -130.1044150     0.3627913     0.0000000 130.1044150
cm-1   3461.9     2990.0     471.9      
eV -3530.449 0.429 -3530.020 -3540.321 0.371 -3539.950 9.872 0.059 9.931 0.000 3540.321
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).