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QC Thermochemistry

ZPE, enthalpy, entropy, and Gibbs energy from quantum chemical frequencies with quasi-RRHO corrections, plus NASA-7 polynomials for Cantera

Open in the appRun via API

Hardware and price

Price per run

What a typical run reserves from your wallet: the catalog's expected runtime on each piece of hardware × your plan's per-second rate. Larger inputs reserve more, and you're charged only for the seconds the job actually runs.

QC Thermochemistry: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault1 min$0.0084$0.0048$0.003$0.0018

In workflows

Chain it with other steps.

Each input and output has a data kind, so the builder only connects steps that fit.

Inputs

  • Molecules (list)SDF, MOLBLOCK
  • TableCSV

Outputs

  • ArchiveZIP
  • Kinetic mechanismYAML
  • TableCSV
  • TableCSV

References

The method behind it.

  1. David G Goodwin, Harry K Moffat, Ingmar Schoegl et al. (2023). Cantera: An Object-oriented Software Toolkit for Chemical Kinetics, Thermodynamics, and Transport Processes. Zenodo. doi:10.5281/zenodo.8137090 (opens in a new tab)
  2. Stefan Grimme (2012). Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory. Chemistry – A European Journal. doi:10.1002/chem.201200497 (opens in a new tab)
  3. Yi-Pei Li, Joseph Gomes, Shaama Mallikarjun Sharada et al. (2015). Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies. The Journal of Physical Chemistry C. doi:10.1021/jp509921r (opens in a new tab)

Run via API

Submit it from your own code.

Use an API key from your account. The estimate uses your plan's rates; submitting reserves that amount from your wallet.

# Estimate the reservation for your plan (payload fields: see the API reference)
curl -X POST https://api.cognichem.com/api/v1/jobs/estimate \
  -H "X-Api-Key: $COGNICHEM_API_KEY" \
  -H "Content-Type: application/json" \
  -d '{"job_type": "qc-thermo", "resource": "cpu", "payload": {}}'

# Submit (retrying with the same Idempotency-Key never submits twice)
curl -X POST https://api.cognichem.com/api/v1/jobs/submit \
  -H "X-Api-Key: $COGNICHEM_API_KEY" \
  -H "Idempotency-Key: $(uuidgen)" \
  -H "Content-Type: application/json" \
  -d '{"job_name": "qc-thermo-1", "job_type": "qc-thermo", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Quantum Chemistry

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