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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP4/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4082812     -15.8341880     0.4259068     0.0000000 15.8341880
cm-1   1806.6     2783.5     -976.9      
eV -419.281 0.224 -419.057 -430.870 0.345 -430.525 11.590 -0.121 11.468 0.000 430.870
A scaling factor of 0.9669 was used for the vibrational zero-point energy (VZPE).