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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0638064     -130.4473719     0.3835655     0.0000000 130.4473719
cm-1   2827.4     2834.5     -7.0      
eV -3539.216 0.351 -3538.866 -3549.654 0.351 -3549.302 10.437 -0.001 10.436 0.000 3549.654
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).