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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4120933     -15.8382141     0.4261208     0.0000000 15.8382141
cm-1   1670.6     2744.7     -1074.1      
eV -419.384 0.207 -419.177 -430.980 0.340 -430.639 11.595 -0.133 11.462 0.000 430.980
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).