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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4283602     -15.8567888     0.4284287     0.0000000 15.8567888
cm-1   1848.4     2737.9     -889.5      
eV -419.827 0.229 -419.598 -431.485 0.339 -431.146 11.658 -0.110 11.548 0.000 431.485
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).