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

MP4/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4099898     -15.8386090     0.4286192     0.0000000 15.8386090
cm-1   1721.9     2767.8     -1045.9      
eV -419.327 0.213 -419.114 -430.990 0.343 -430.647 11.663 -0.130 11.534 0.000 430.990
A scaling factor of 0.9697 was used for the vibrational zero-point energy (VZPE).