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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1477622     -130.5226216     0.3748594     0.0000000 130.5226216
cm-1   2865.8     2926.6     -60.7      
eV -3541.501 0.355 -3541.145 -3551.701 0.363 -3551.338 10.200 -0.008 10.193 0.000 3551.701
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).