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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2=FULL/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 -129.9419355     -130.3141280     0.3721925     0.0000000 130.3141280
cm-1   4215.0     2922.2     1292.8      
eV -3535.900 0.523 -3535.377 -3546.028 0.362 -3545.665 10.128 0.160 10.288 0.000 3546.028
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).