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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4202637     -15.8481379     0.4278742     -15.4053728 0.4427652
cm-1   1797.7     2770.4     -972.8      
eV -419.607 0.223 -419.384 -431.250 0.343 -430.906 11.643 -0.121 11.522 -419.202 12.048
A scaling factor of 0.9748 was used for the vibrational zero-point energy (VZPE).