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/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3736272     -15.8006407     0.4270134     0.0000000 15.8006407
cm-1   1793.7     2811.8     -1018.1      
eV -418.338 0.222 -418.115 -429.957 0.349 -429.609 11.620 -0.126 11.493 0.000 429.957
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).