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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0708220     -130.4444582     0.3736362     0.0000000 130.4444582
cm-1   2986.7     3065.0     -78.3      
eV -3539.407 0.370 -3539.037 -3549.574 0.380 -3549.194 10.167 -0.010 10.157 0.000 3549.574
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).