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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

TPSSh/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 -15.4978295     -15.9168318     0.4190022     0.0000000 15.9168318
cm-1   1859.0     2765.9     -906.9      
eV -421.717 0.230 -421.487 -433.119 0.343 -432.776 11.402 -0.112 11.289 0.000 433.119
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).