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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYPultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1477619     -130.5226216     0.3748597     0.0000000 130.5226216
cm-1   2858.1     2920.5     -62.4      
eV -3541.501 0.354 -3541.146 -3551.701 0.362 -3551.339 10.200 -0.008 10.193 0.000 3551.701
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).