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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 BeH- (berylium monohydride anion)

2009091E

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8752558     -15.1742652     0.2990094     0.0000000 15.1742652
cm-1   1076.1     1008.4     67.7      
eV -404.776 0.133 -404.643 -412.913 0.125 -412.788 8.136 0.008 8.145 0.000 412.913
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).