Vibrational Frequencies & Thermochemistry
Harmonic modes, imaginary-frequency checks and ideal-gas thermal corrections.
Overview
Optimize a small neutral gas-phase molecule, calculate its harmonic vibrational modes, and estimate ideal-gas rigid-rotor/harmonic-oscillator thermal corrections. Imaginary modes withhold thermal corrections. These results do not supply crystal melting points, fusion enthalpies or condensed-phase free energies.
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Features
- Harmonic modes, imaginary-frequency checks and ideal-gas thermal corrections.
- Scientific results with explicit units and documented interpretation limits.
Statistics
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API Request
Access Vibrational Frequencies & Thermochemistry 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 Vibrational Frequencies & Thermochemistry in publications or research outputs.
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https://doi.org/10.1063/5.0006074 |
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https://pyscf.org/ |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |