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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 Ne2 (Neon diatomic)

2009091E

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -256.7331637     -257.4633351     0.7301714     0.0000000 257.4633351
cm-1   268.5     29.1     239.4      
eV -6986.065 0.033 -6986.031 -7005.934 0.004 -7005.930 19.869 0.030 19.899 0.000 7005.934
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).