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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

MP2=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -323.8064478     -323.9721193     0.1656714     0.0000000 323.9721193
cm-1   55.5     76.2     -20.8      
eV -8811.222 0.007 -8811.215 -8815.730 0.009 -8815.720 4.508 -0.003 4.506 0.000 8815.730
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).