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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.2295498     -129.5939303     0.3643806     0.0000000 129.5939303
cm-1   2621.0     2563.0     57.9      
eV -3516.515 0.325 -3516.190 -3526.430 0.318 -3526.112 9.915 0.007 9.922 0.000 3526.430
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).