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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4103650     -15.8348893     0.4245243     0.0000000 15.8348893
cm-1   1633.8     2751.3     -1117.5      
eV -419.337 0.203 -419.135 -430.889 0.341 -430.548 11.552 -0.139 11.413 0.000 430.889
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).