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

MP4/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3978329     -15.8150083     0.4171754     0.0000000 15.8150083
cm-1   1790.1     2759.5     -969.5      
eV -418.996 0.222 -418.774 -430.348 0.342 -430.006 11.352 -0.120 11.232 0.000 430.348
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).