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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1128169     -130.4804929     0.3676760     0.0000000 130.4804929
cm-1   2888.7     2975.2     -86.6      
eV -3540.550 0.358 -3540.192 -3550.555 0.369 -3550.186 10.005 -0.011 9.994 0.000 3550.555
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).