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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0975331     -130.4670059     0.3694728     0.0000000 130.4670059
cm-1   2941.3     2986.9     -45.6      
eV -3540.134 0.365 -3539.769 -3550.188 0.370 -3549.817 10.054 -0.006 10.048 0.000 3550.188
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).