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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4556267     -15.8736817     0.4180550     0.0000000 15.8736817
cm-1   1843.0     2759.0     -915.9      
eV -420.569 0.229 -420.340 -431.945 0.342 -431.603 11.376 -0.114 11.262 0.000 431.945
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).