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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0761991     -130.4378096     0.3616104     0.0000000 130.4378096
cm-1   2897.2     2953.6     -56.5      
eV -3539.553 0.359 -3539.194 -3549.393 0.366 -3549.027 9.840 -0.007 9.833 0.000 3549.393
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).