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 (beryllium monohydride)

2009091E

MP2=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.9062235     -15.2100318     0.3038083     0.0000000 15.2100318
cm-1   1084.3     1009.3     75.0      
eV -405.619 0.134 -405.485 -413.886 0.125 -413.761 8.267 0.009 8.276 0.000 413.886
A scaling factor of 0.9564 was used for the vibrational zero-point energy (VZPE).