CEPB — Correlation Energy Per Bond Calculator

Drop an .sdf (e.g., from PubChem), search by **name** or **CID**, then compute CCSD(T) correlation energy via CEPB.
CEPB method — for more details, please read: Ultrafast Correlation Energy Estimator

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Input

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You can also paste SDF text below. If the file has multiple molecules, the first one is used.
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All computation runs locally in your browser via RDKit.js (WebAssembly).

Structure

Molecule preview will appear here.

Bond counts

RDKit (aromatic flagged)
Lewis (aromatic expanded to single/double/triple)
Bond typeCount

CEPB correlation energy

Total valence electrons
Lone electron pairs
*The CEPB method approximates the total CCSD(T) correlation energy. Calculated numbers use different reference data from multiple levels of theory, i.e. CCSD(T)/aug-cc-pVTZ, frozen-core CCSD(T)/aug-cc-pVTZ and CCSD(T)/CBS limit for details see https://doi.org/10.1021/acs.jpca.5c04423
Accuracy level of CEPB*:
CCSD(T)/aug-cc-pVTZ
CCSD(T)/frozen-core-aug-cc-pVTZ
CCSD(T)/CBS limit

About & citation

CEPB = Correlation Energy Per Bond. If you use this tool, please cite the paper below.

Open DOI