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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/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 -130.0868161     -130.4593447     0.3725285     0.0000000 130.4593447
cm-1   3017.5     3106.9     -89.3      
eV -3539.842 0.374 -3539.468 -3549.979 0.385 -3549.594 10.137 -0.011 10.126 0.000 3549.979
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).