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

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4753721     -15.9006833     0.4253112     0.0000000 15.9006833
cm-1   1771.0     2780.0     -1008.9      
eV -421.106 0.220 -420.887 -432.680 0.345 -432.335 11.573 -0.125 11.448 0.000 432.680
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).