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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD=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 -15.4277545     -15.8560874     0.4283328     0.0000000 15.8560874
cm-1   1826.4     2712.3     -885.9      
eV -419.811 0.226 -419.584 -431.466 0.336 -431.130 11.656 -0.110 11.546 0.000 431.466
A scaling factor of 0.9481 was used for the vibrational zero-point energy (VZPE).