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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0973219     -130.4628499     0.3655281     0.0000000 130.4628499
cm-1   2916.0     2986.3     -70.3      
eV -3540.128 0.362 -3539.767 -3550.075 0.370 -3549.704 9.947 -0.009 9.938 0.000 3550.075
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).