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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9922718     -130.3670464     0.3747745     0.0000000 130.3670464
cm-1   2893.7     2879.9     13.8      
eV -3537.270 0.359 -3536.911 -3547.468 0.357 -3547.111 10.198 0.002 10.200 0.000 3547.468
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).