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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3014285     -129.6752472     0.3738187     0.0000000 129.6752472
cm-1   2691.4     2695.8     -4.4      
eV -3518.471 0.334 -3518.137 -3528.643 0.334 -3528.309 10.172 -0.001 10.172 0.000 3528.643
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).