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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.2112459     -129.5823182     0.3710723     0.0000000 129.5823182
cm-1   2711.3     2725.3     -14.0      
eV -3516.017 0.336 -3515.681 -3526.114 0.338 -3525.776 10.097 -0.002 10.096 0.000 3526.114
A scaling factor of 0.9598 was used for the vibrational zero-point energy (VZPE).