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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBEultrafine/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0309789     -130.3970891     0.3661102     0.0000000 130.3970891
cm-1   2858.1     2881.9     -23.7      
eV -3538.323 0.354 -3537.969 -3548.285 0.357 -3547.928 9.962 -0.003 9.959 0.000 3548.285
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).