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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1396540     -130.5064774     0.3668234     0.0000000 130.5064774
cm-1   2893.8     2912.9     -19.0      
eV -3541.280 0.359 -3540.921 -3551.262 0.361 -3550.901 9.982 -0.002 9.979 0.000 3551.262
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).