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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4/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 -15.4101691     -15.8374997     0.4273305     0.0000000 15.8374997
cm-1   1846.2     2792.3     -946.1      
eV -419.332 0.229 -419.103 -430.960 0.346 -430.614 11.628 -0.117 11.511 0.000 430.960
A scaling factor of 0.9769 was used for the vibrational zero-point energy (VZPE).