Ethanol (C₂H₆O): FCIDUMP Hamiltonians
Ready-to-use active-space Hamiltonians for ethanol. Skip the orbitals, the active-space selection and the integral transforms: pick a build below.
The BECOME catalog has 1 FCIDUMP build of ethanol. Each build is one FCIDUMP file: the one- and two-electron integrals of an active-space Hamiltonian, plus the core energy, for one choice of geometry, basis, orbitals and active space. Each build has its own page with its build method, SHA-256 and certification.
Key facts
- Name
- Ethanol
- Formula
- C₂H₆O
- IUPAC name
- ethanol
- SMILES
- CCO
- InChIKey
- LFQSCWFLJHTTHZ-UHFFFAOYSA-N
- PubChem CID
- 702
- Atoms
- 9 (3 heavy atoms)
- Charge, multiplicity
- 0, 1 (singlet)
- Molecular weight
- 46.07 g/mol
Builds
One row per FCIDUMP file of ethanol. Each file is identified by its SHA-256.
| Geometry | Basis | Orbitals | Active space | Build page | Download | Certify |
|---|---|---|---|---|---|---|
| PM6 (PubChemQC) | 6-31G* (spherical d) | Canonical RHF | CAS(8e,8o) | Open build | FCIDUMP 29.6 kB | Certify |
Cross-references
PubChem CID 702 · PubChemQC · Catalog on Zenodo (doi:10.5281/zenodo.23601240)
Neighbors
The catalog has one other C₂H₆O, dimethyl ether. Related molecules:
- Dimethyl ether (C₂H₆O)
- Acetaldehyde (C₂H₄O)
- Ethane (C₂H₆)
- Methanol (CH₄O)
Why certify it?
A certificate gives a proven lower bound and a proven upper bound on the exact ground-state energy of the Hamiltonian you choose. Anyone can check it against the file's SHA-256, without our data and without taking our word for it. You choose how far apart the two bounds may be.
- Benchmarks: test a method against bounds that are proved, not estimated.
- Quantum-hardware validation: check an energy measured on a quantum computer for this exact file against proved bounds.
- Reproducibility: the proof is tied to the file's SHA-256, so a reader can confirm exactly which Hamiltonian it covers.
Accuracy
You pick how far apart the lower and upper bounds may be. The request page offers three levels:
| Level | Bound width | In hartree |
|---|---|---|
| Standard | 1 kcal/mol | 1.593601437641 × 10⁻³ Ha |
| Precise | 0.001 kcal/mol | 1.593601437641 × 10⁻⁶ Ha |
| Ultra-precise | 10⁻⁷ kcal/mol | 1.593601437641 × 10⁻¹⁰ Ha |
How ordering works
- Bid. Choose your accuracy, a 30-, 60- or 90-day deadline, and your price. We’ll email you if we accept it. Nothing is charged until your proof is ready.
- Proof. We compute your bounds and seal them with a zero-knowledge proof before you pay.
- Payment. We email you an invoice, due on receipt.
- Result. After payment, you receive the bounds and a second proof linking them to the sealed values.
If we can’t reach your accuracy by the deadline, you owe nothing. Full terms are in the Commercial Terms of Service.
Cite this entry
Echeruo, C. U. (2026). Ready-to-use eight-electron eight-orbital active-space Hamiltonians for 125,999 small neutral molecules [Data set]. Zenodo. https://doi.org/10.5281/zenodo.23601240 Entry: Ethanol, PubChem CID 702, https://become.belovedecosystem.com/molecules/ethanol-cid-702/