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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4111337     -15.8358252     0.4246915     0.0000000 15.8358252
cm-1   1706.4     2868.9     -1162.5      
eV -419.358 0.212 -419.147 -430.915 0.356 -430.559 11.556 -0.144 11.412 0.000 430.915
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).