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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 Na2+ (sodium diatomic cation)

2009091E

wB97X-D/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -324.3568216     -324.5309866     0.1741651     0.0000000 324.5309866
cm-1   53.8     82.9     -29.1      
eV -8826.198 0.007 -8826.191 -8830.937 0.010 -8830.927 4.739 -0.004 4.736 0.000 8830.937
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).