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 BeH2 (beryllium dihydride)

2009091408

M06-2X/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4705064     -15.8967483     0.4262418     0.0000000 15.8967483
cm-1   1869.3     2911.8     -1042.5      
eV -420.974 0.232 -420.742 -432.573 0.361 -432.212 11.599 -0.129 11.469 0.000 432.573
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).