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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0343422     -130.4143101     0.3799679     0.0000000 130.4143101
cm-1   2858.5     2835.6     22.8      
eV -3538.414 0.354 -3538.060 -3548.754 0.352 -3548.402 10.339 0.003 10.342 0.000 3548.754
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).