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Faster Quantum Calculations with Pre-Computed Results

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Delivering 2,100+ Information Sets per Compound.

  • Quantum chemical calculation results on this page is sourced from CC-DPS (Chemical Compounds Deep Profiling Services), which provides more than 2,100 additional essential information sets for each chemical compound.

  • At CC-DPS, we provide quantum chemical calculation results free of charge for compounds containing up to 5 non-hydrogen atoms.

Pre-Computed Quantum Insights at Your Fingertips.

Quantum chemistry and computational simulations are essential tools for gaining insights into chemical systems, driving innovation across industries and research disciplines. However, performing these calculations often requires considerable time, resources, and expertise due to the numerous challenges associated with balancing computational cost, accuracy, and methodological considerations.

Now, you can drastically enhance the speed and accuracy of your quantum chemical calculations by using our pre-computed quantum calculation results. Use our pre-computed force constants and optimized 3D structures as starting points of your geometry optimization. Instantly access critical information such as total energy, vibrational frequencies, normal mode displacement vectors, MO coefficients, and SCF density. Explore vibration animations, molecular orbitals, electron density isosurfaces, and electrostatic potential isosurfaces at a high computational level.

Access the quantum chemical calculation results through our Chemical Compounds Deep Profiling Services (CC-DPS).

Try Free Sample Compounds.

Formatted checkpoint (FCHK) file, optimized 3D structure, individual computation data, and visualizations are available. To explore our samples, simply do the followings (View Video Guide):

  1. 1.

    Navigate to our sample compounds page .

  2. 2.

    Click one of the compound images (or click the “View our data” button).

  3. 3.

    Click the “Download Formatted Checkpoint File for Quantum Chemistry (FCHK)” link to download the FCHK file.

  4. 4.

    Click “Download Optimized 3D Structure File (MOL)” link to download the optimized 3D structure.

  5. 5.

    Click “Quantum Chemical Computation” tab to view the individual computation data.

  6. 6.

    Click “Spectra Data” tab to view the spectroscopic data and chart.

  7. 7.

    Click “3D Visualization, Animation & Analysis” tab to view the 3D structure, vibration animation, and molecular orbital images.

  8. 7-1.

    To view and measure the 3D structure, use the “Coordinates” and “Measurements” menu on the left side.

  9. 7-2.

    To perform vibration animation, use the “Vibration Animation” menu on the left side.

  10. 7-3.

    To view molecular orbital images, use the “Orbital” menu on the left side.

  11. Free Sample Compounds img

Deeper Quantum Information.

Our offerings go beyond Formatted checkpoint (FCHK) file, optimized 3D structure, individual data, and visualizations, delivering a rich array of additional information. This includes HOMO-LUMO energy gaps, nucleophilic reactivity, electrophilic reactivity, and partial positive/negative surface areas. To explore the complete spectrum of individually available quantum information, please follow the link below: