return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.2214398     -129.5820868     0.3606470     0.0000000 129.5820868
cm-1   2668.2     2619.4     48.8      
eV -3516.294 0.331 -3515.963 -3526.108 0.325 -3525.783 9.814 0.006 9.820 0.000 3526.108
A scaling factor of 0.952 was used for the vibrational zero-point energy (VZPE).