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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9835490     -130.3543455     0.3707964     0.0000000 130.3543455
cm-1   2897.8     2982.9     -85.1      
eV -3537.032 0.359 -3536.673 -3547.122 0.370 -3546.752 10.090 -0.011 10.079 0.000 3547.122
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).