QM NMR Calculator
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NMR Calculation Results

9de0aace886d

Molecule

1H ppm 13C ppm Drag to rotate · scroll to zoom

Spectra

Calculation Details

Preset
pbe0
Solvent
CDCl3
Functional
pbe0
Basis set
6-311+G(2d,p)
SMILES
CCCC1=CCCCC1

Ensemble Summary

Conformers used
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Total generated
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Method
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Temperature
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Energy range
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Top contributors
ConformerPopulationRel. E

Computation Metrics

Wall time
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CPU time
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MPI processes
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Memory
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Conformer Analysis

No per-conformer timing recorded.

Downloads

Geometry 3D coordinates XYZ Geometry Structure with bonds SDF NMReData SDF with NMR assignments SDF Raw output All calculation files ZIP ¹H spectrum High-resolution image PNG ¹³C spectrum High-resolution image PNG Structure 2D chemical structure PNG