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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3801583     -15.7977299     0.4175716     0.0000000 15.7977299
cm-1   1791.3     2848.0     -1056.7      
eV -418.515 0.222 -418.293 -429.878 0.353 -429.525 11.363 -0.131 11.232 0.000 429.878
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).