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

CCSD=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8069050     -130.1630934     0.3561884     0.0000000 130.1630934
cm-1   3041.5     3078.5     -37.0      
eV -3532.226 0.377 -3531.848 -3541.918 0.382 -3541.536 9.692 -0.005 9.688 0.000 3541.918
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).