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Transition-State-Theory Rate Calculator

Compute Eyring TST rate constants over a temperature grid from activation or species thermochemistry and fit Arrhenius parameters

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.

Transition-State-Theory Rate Calculator: 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

  • Table (list)CSV, JSON
  • Table (list) · optionalCSV, JSON

Outputs

  • ArchiveZIP
  • TableCSV
  • TableCSV

References

The method behind it.

  1. Pauli Virtanen, Ralf Gommers, Travis E. Oliphant et al. (2020). SciPy 1.0: fundamental algorithms for scientific computing in Python. Nature Methods. doi:10.1038/s41592-019-0686-2 (opens in a new tab)
  2. Henry Eyring (1935). The Activated Complex in Chemical Reactions. The Journal of Chemical Physics. doi:10.1063/1.1749604 (opens in a new tab)
  3. Eugene Wigner (1932). Über das Überschreiten von Potentialschwellen bei chemischen Reaktionen. Zeitschrift für Physikalische Chemie. doi:10.1515/zpch-1932-1920 (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": "tst-rate", "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": "tst-rate-1", "job_type": "tst-rate", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Fluids & Thermodynamics

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