Sorry. I lost your molecule. Please back up and try again.Sorry, I lost your molecule, please back up and select it again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for (boron monocarbide)

2009091E

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2792468     -62.6874339     0.4081871     0.0000000 62.6874339
cm-1   526.6     576.3     -49.7      
eV -1694.704 0.065 -1694.639 -1705.812 0.071 -1705.740 11.107 -0.006 11.101 0.000 1705.812
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).