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 MP4/aug-cc-pVDZ

19 06 19 13 52
For CH3NCO (methylisocyante)
  Energy (hartrees)
frozen core -2647.4961170
correlated core -2647.5079184
difference -0.0118014