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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 BeO- (Beryllium monoxide anion)

2009091E

PBEPBEultrafine/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -89.4302755     -89.8020988     0.3718233     0.0000000 89.8020988
cm-1   587.2     708.6     -121.4      
eV -2433.522 0.073 -2433.449 -2443.639 0.088 -2443.552 10.118 -0.015 10.103 0.000 2443.639
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).