Faster Quantum Calculations with Pre-Computed Results
"For Over 4 Million Compounds"
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.
We provide high-quality quantum calculations results for over 4 million chemical compounds, all available through our user-friendly online platform. Save time, resources, and effort while enhancing the accuracy and reliability of your research across diverse industries and disciplines.
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):
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Navigate to our sample compounds page .
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Click one of the compound images (or click the “View our data” button).
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Click the “Download Formatted Checkpoint File for Quantum Chemistry (FCHK)” link to download the FCHK file.
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Click “Download Optimized 3D Structure File (MOL)” link to download the optimized 3D structure.
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Click “Quantum Chemical Computation” tab to view the individual computation data.
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Click “Spectra Data” tab to view the spectroscopic data and chart.
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Click “3D Visualization, Animation & Analysis” tab to view the 3D structure, vibration animation, and molecular orbital images.
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To view and measure the 3D structure, use the “Coordinates” and “Measurements” menu on the left side.
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To perform vibration animation, use the “Vibration Animation” menu on the left side.
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To view molecular orbital images, use the “Orbital” menu on the left side.
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:
How to Access Your Target Chemical Compounds.
To find and access your desired chemical compound, follow these easy steps (View Video Guide):
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1.
Navigate to our Compound Search page.
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Enter the compound identifier as directed and press Enter (or click the “Find Compound” button).
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Click the image of the compound you need (or click the “View our data” button).
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Click the “Buy Formatted Checkpoint File for Quantum Chemistry (FCHK)” link to purchase the FCHK file.
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Click “Buy Optimized 3D Structure File (MOL)” link to purchase the optimized 3D structure.
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Click “Quantum Chemical Computation” tab and click the “Buy Now” button to purchase the individual computation data.
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Click “Spectra Data” tab and click the “Buy Now” button to purchase the spectroscopic data and chart.
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Click “3D Visualization, Animation & Analysis” tab and click the “Buy Now” button to purchase the 3D structure, vibration animation, and molecular orbital images.
If you can't find your desired compound on our Compound Search page , please email us at DeepData@mol-in.com . We will promptly prepare the quantum calculation results for you within a few days.
The Origin of Our Quantum Calculation Results.
Our quantum calculation results are originated from our CCDDS (Chemical Compounds Deep Data Source), which are based on the 41 patented QSQN technology combining Quantum chemistry, Statistical thermodynamics, QSPR (Quantitative Structure–Property Relationships), and Neural network.
The Reliability of Our Quantum Calculation Results.
Our quantum chemical results have been produced through high-quality quantum chemical calculations, utilizing an optimal starting geometry obtained from conformer analysis, DFT-B3LYP functional with 6-31G* basis set, followed by RI-MP2 energy correction with cc-pVDZ basis set for compounds containing C, H, N, O, and S atoms. For compounds with other elements than C, H, N, O, and S atoms, we use the B3LYP method with 3-21G* basis set without energy correction. We also employ vibrational frequency scaling factors, determined by comparison with over 2,500 experimental frequencies. For a detailed explanation, please visit our technology webpage below:
Numerous researchers worldwide have employed our Deep Data of chemical compounds in their studies. Our contributions have been acknowledged in a wide array of high-impact scientific publications, including NATURE, ELSEVIER, Springer, American Chemical Society, Royal Society of Chemistry, and Wiley.