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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.9377359     -26.3235148     0.3857789     0.0000000 26.3235148
cm-1   3046.5     3090.1     -43.6      
eV -705.802 0.378 -705.424 -716.299 0.383 -715.916 10.498 -0.005 10.492 0.000 716.299
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).