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=FULLultrafine/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.2214400     -129.5820868     0.3606468     0.0000000 129.5820868
cm-1   2802.5     2751.4     51.1      
eV -3516.294 0.347 -3515.947 -3526.108 0.341 -3525.767 9.814 0.006 9.820 0.000 3526.108
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).