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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 (Argon diatomic)

2009091E

B1B95/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1054.7120411     -1055.2232540     0.5112129     0.0000000 1055.2232540
cm-1   109.4     41.7     67.7      
eV -28700.174 0.014 -28700.161 -28714.085 0.005 -28714.080 13.911 0.008 13.919 0.000 28714.085
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).