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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.9481530     -26.3356090     0.3874560     0.0000000 26.3356090
cm-1   2825.5     2862.5     -36.9      
eV -706.085 0.350 -705.735 -716.628 0.355 -716.273 10.543 -0.005 10.539 0.000 716.628
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).