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

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4900901     -15.9109047     0.4208146     0.0000000 15.9109047
cm-1   1878.5     2720.4     -841.8      
eV -421.507 0.233 -421.274 -432.958 0.337 -432.620 11.451 -0.104 11.347 0.000 432.958
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).