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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.2236520     -129.5945099     0.3708579     0.0000000 129.5945099
cm-1   2721.0     2731.8     -10.8      
eV -3516.354 0.337 -3516.017 -3526.446 0.339 -3526.107 10.092 -0.001 10.090 0.000 3526.446
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).