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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

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3855162     -15.7988234     0.4133072     0.0000000 15.7988234
cm-1   1478.1     2624.1     -1146.0      
eV -418.661 0.183 -418.478 -429.908 0.325 -429.582 11.247 -0.142 11.105 0.000 429.908
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).