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

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3715197     -15.7673670     0.3958473     -15.3537933 0.4135737
cm-1   1694.8     2665.6     -970.8      
eV -418.280 0.210 -418.070 -429.052 0.330 -428.721 10.772 -0.120 10.651 -417.798 11.254
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).