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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0692878     -130.4358506     0.3665629     0.0000000 130.4358506
cm-1   2944.2     2890.8     53.4      
eV -3539.365 0.365 -3539.000 -3549.340 0.358 -3548.982 9.975 0.007 9.981 0.000 3549.340
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).