Get ThermoCalc CSVs

Room-temperature benchmarks typically align within ~0.1–0.5% of CCCBDB at p° = 1 bar. Linear rotors use the exact J-sum; non-linears use the classical rigid-rotor. Full electronic partition functions included.

CSV columns match the website: S, C_p, C_v, U, H, G vs. T (+ method & reference state notes).

Single CSV

$9one‑time

✅ One molecule, one method (e.g., CO J-sum)
📄 Adjustable parameters (e.g., T or p)
🧮 Full qₑₗ contributions included
🔬 Ready for homework, labs, and research notes

Buy Single CSV

Instant download after payment

All CSV bundle Best value

$29one‑time

📦 CO (J-sum), O₂ (J-sum), CH₄ (classical), H₂O (classical), NH₃ (classical)
📄 Adjustable parameters (e.g., T or p)
🧮 Full qₑₗ contributions included
🔬 Ready for homework, labs, and research notes

Buy All CSVs

Instant download after payment

Custom molecule

$35one‑time

🧪 You provide constants & method (linear J-sum / non-linear classical)
🧷 We validate inputs for consistency
🔗 Delivery by private download link
⚡ Ready-to-go: Commonly requested molecules such as CO₂, O₃, PF₅, and CCl₄ available upon instant delivery ($35)

Order Custom CSV

One revision included for customer-supplied parameter typos; if we make a mistake, corrections are free. Have details handy: σ, rotational constants (cm⁻¹), vibrational fundamentals (cm⁻¹) with degeneracies, and electronic terms (g, T_e in cm⁻¹) if any.

What’s included

CSV headers documenting method, constants, and units
C_p, C_v, S, U, H, G vs. T (molar)
Electronic degeneracies & term energies accounted for

Non-linear rotors use the classical rigid-rotor formula; linear rotors use an exact J-sum. Translation uses Sackur–Tetrode; vibrations are harmonic.

How delivery works

Single / Bundle: Stripe redirects to your download page with your files.
Custom: After checkout, you’ll submit a short form. We email a private link when ready.
Links can be time-limited for security; keep your files locally.

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