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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8415143     -130.2018410     0.3603267     0.0000000 130.2018410
cm-1   3060.0     3120.6     -60.6      
eV -3533.167 0.379 -3532.788 -3542.972 0.387 -3542.585 9.805 -0.008 9.797 0.000 3542.972
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).