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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4=FULL/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 -15.4116960     -15.8390456     0.4273495     0.0000000 15.8390456
cm-1   1850.3     2780.7     -930.3      
eV -419.374 0.229 -419.144 -431.002 0.345 -430.658 11.629 -0.115 11.513 0.000 431.002
A scaling factor of 0.9752 was used for the vibrational zero-point energy (VZPE).