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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1682946     -130.5363052     0.3680106     0.0000000 130.5363052
cm-1   2945.6     3010.2     -64.6      
eV -3542.059 0.365 -3541.694 -3552.074 0.373 -3551.700 10.014 -0.008 10.006 0.000 3552.074
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).