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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

TPSSh/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.5023661     -15.9209301     0.4185640     0.0000000 15.9209301
cm-1   1805.8     2753.2     -947.5      
eV -421.841 0.224 -421.617 -433.231 0.341 -432.889 11.390 -0.117 11.272 0.000 433.231
A scaling factor of 0.9652 was used for the vibrational zero-point energy (VZPE).