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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0218759     -130.3909578     0.3690819     0.0000000 130.3909578
cm-1   3029.3     3111.9     -82.6      
eV -3538.075 0.376 -3537.700 -3548.118 0.386 -3547.733 10.043 -0.010 10.033 0.000 3548.118
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).