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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091E

B3LYP/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4996878     -15.9256559     0.4259681     0.0000000 15.9256559
cm-1   1756.7     2791.6     -1034.9      
eV -421.768 0.218 -421.550 -433.359 0.346 -433.013 11.591 -0.128 11.463 0.000 433.359
A scaling factor of 0.9689 was used for the vibrational zero-point energy (VZPE).