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

CCSD=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4170943     -15.8420900     0.4249958     0.0000000 15.8420900
cm-1   1532.9     2771.5     -1238.6      
eV -419.520 0.190 -419.330 -431.085 0.344 -430.742 11.565 -0.154 11.411 0.000 431.085
A scaling factor of 0.9475 was used for the vibrational zero-point energy (VZPE).