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

PBEPBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4447975     -15.8592279     0.4144303     0.0000000 15.8592279
cm-1   1816.8     2778.1     -961.3      
eV -420.274 0.225 -420.049 -431.552 0.344 -431.207 11.277 -0.119 11.158 0.000 431.552
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).