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

TPSSh/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4983114     -15.9177175     0.4194061     0.0000000 15.9177175
cm-1   1780.3     2781.7     -1001.4      
eV -421.731 0.221 -421.510 -433.143 0.345 -432.798 11.413 -0.124 11.288 0.000 433.143
A scaling factor of 0.9673 was used for the vibrational zero-point energy (VZPE).