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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

B3LYPultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4981317     -15.9240465     0.4259148     0.0000000 15.9240465
cm-1   1732.0     2780.4     -1048.4      
eV -421.726 0.215 -421.511 -433.315 0.345 -432.971 11.590 -0.130 11.460 0.000 433.315
A scaling factor of 0.9667 was used for the vibrational zero-point energy (VZPE).