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

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4735306     -15.8908733     0.4173427     0.0000000 15.8908733
cm-1   1781.4     2749.3     -967.9      
eV -421.056 0.221 -420.835 -432.413 0.341 -432.072 11.356 -0.120 11.236 0.000 432.413
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).