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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROMP2/6-311+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 -129.9127878     -130.2727968     0.3600090     0.0000000 130.2727968
cm-1   3546.7     3069.3     477.4      
eV -3535.107 0.440 -3534.667 -3544.903 0.381 -3544.523 9.796 0.059 9.856 0.000 3544.903
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).