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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1591745     -130.5271566     0.3679821     0.0000000 130.5271566
cm-1   2945.6     3009.4     -63.8      
eV -3541.811 0.365 -3541.446 -3551.825 0.373 -3551.451 10.013 -0.008 10.005 0.000 3551.825
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).