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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4032333     -15.8263417     0.4231084     0.0000000 15.8263417
cm-1   1823.6     2724.6     -901.0      
eV -419.143 0.226 -418.917 -430.657 0.338 -430.319 11.513 -0.112 11.402 0.000 430.657
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).