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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 Li3 (Lithium trimer)

2009091E

MP4=FULL/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 -22.2490193     -22.3912676     0.1422482     0.0000000 22.3912676
cm-1   378.4     353.8     24.6      
eV -605.427 0.047 -605.380 -609.297 0.044 -609.254 3.871 0.003 3.874 0.000 609.297
A scaling factor of 0.9693 was used for the vibrational zero-point energy (VZPE).