Sorry. I lost your molecule. Please back up and try 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 BCl3 (Borane, trichloro-)

2009091E

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1402.8983322     -1403.3339386     0.4356064     0.0000000 1403.3339386
cm-1   1825.9     1590.3     235.6      
eV -38174.805 0.226 -38174.579 -38186.658 0.197 -38186.461 11.853 0.029 11.883 0.000 38186.658
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).