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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYPultrafine/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1205315     -130.4971462     0.3766147     0.0000000 130.4971462
cm-1   2953.3     3040.3     -86.9      
eV -3540.760 0.366 -3540.394 -3551.008 0.377 -3550.631 10.248 -0.011 10.237 0.000 3551.008
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).