Single-Point Energy Calculation
Evaluate a fixed molecular geometry across a broad, provenance-rich catalog of electronic-structure methods and molecular potentials.
Overview
Calculate the energy of one molecule at its submitted three-dimensional geometry with machine-learned potentials, force-field and semiempirical methods, composite 3c methods, Hartree-Fock, density-functional approximations, or a double hybrid. The geometry is evaluated exactly as submitted and is not optimized.
Run Single-Point Energy Calculation on Neurosnap
The Single-Point Energy Calculation online webserver allows anybody with a Neurosnap account to run and access Single-Point Energy Calculation, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Offers molecular machine-learned potentials, GFN methods, composite 3c methods, Hartree-Fock, conventional density-functional approximations, Skala, and DSD-BLYP-D3BJ through one calculation form.
- Evaluates the submitted SDF coordinates without geometry optimization, making the resulting energy specific to that molecular geometry, charge, and spin multiplicity.
- Provides a curated set of orbital basis choices backed by the installed Basis Set Exchange catalog.
- Enforces method-specific basis rules so basis-free potentials and fixed-basis composite methods cannot be combined with an unrelated basis selection.
- Reports energy in hartree and electron-volts together with convergence, warnings, resolved method details, and calculation provenance.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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API Request
Access Single-Point Energy Calculation using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using Single-Point Energy Calculation in publications or research outputs.
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Müller, M., Hansen, A. and Grimme, S. ωB97X-3c: A Composite Range-Separated Hybrid DFT Method with a Molecule-Optimized Polarized Valence Double-ζ Basis Set. The Journal of Chemical Physics, 2023, 158, 014103. https://doi.org/10.1063/5.0133026. |
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