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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 -130.0940866     -130.4602953     0.3662087     0.0000000 130.4602953
cm-1   2945.9     2998.7     -52.8      
eV -3540.040 0.365 -3539.675 -3550.005 0.372 -3549.633 9.965 -0.007 9.958 0.000 3550.005
A scaling factor of 0.9586 was used for the vibrational zero-point energy (VZPE).