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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8996693     -130.2737020     0.3740326     0.0000000 130.2737020
cm-1   3616.5     3000.1     616.4      
eV -3534.750 0.448 -3534.301 -3544.928 0.372 -3544.556 10.178 0.076 10.254 0.000 3544.928
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).