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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 cation)

2009091E

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3931069     -15.8132390     0.4201321     0.0000000 15.8132390
cm-1   1809.5     2813.8     -1004.3      
eV -418.868 0.224 -418.643 -430.300 0.349 -429.951 11.432 -0.125 11.308 0.000 430.300
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).