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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Energy differences between frozen core and full core for MP3/cc-pVTZ

19 06 19 13 52
For ONNO (1-chloro-1-fluoroethylene)
  Energy (hartrees)
frozen core -5222.6132962
correlated core -5222.7240807
difference -0.1107845