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

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3750377     -15.7877778     0.4127401     0.0000000 15.7877778
cm-1   1581.9     2756.4     -1174.5      
eV -418.376 0.196 -418.180 -429.607 0.342 -429.266 11.231 -0.146 11.086 0.000 429.607
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).