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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3589489     -129.7303523     0.3714034     0.0000000 129.7303523
cm-1   2644.1     2653.3     -9.2      
eV -3520.036 0.328 -3519.708 -3530.142 0.329 -3529.813 10.106 -0.001 10.105 0.000 3530.142
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).