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

MP2=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3912930     -15.8067085     0.4154155     0.0000000 15.8067085
cm-1   1736.5     2767.7     -1031.2      
eV -418.818 0.215 -418.603 -430.122 0.343 -429.779 11.304 -0.128 11.176 0.000 430.122
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).