PubChemDFT

This is a live project. It uses spare computer time to compute, process, store, and publish open-access DFT results of molecules contained in the PubChem database. For each entry, we provide its optimized geometry, energies, charges, vibrational frequencies, cube files for electron density and electrostatic potential, etc ... Average rate is close to 1000 molecs/day. Started in April 2017, in July 2017 70000 molecules have been completed.

Our Twitter bot @MolecuBot, born July 2017, tweets each time a new molecule is completed and published.

Credits:

Joan González-Fabra / Workflows designer

Moisés Álvarez-Moreno / ioChem-BD architect

Martin Gumbau / System manager

Carles Bo / Coordination and some scripts

CC-BY-4.0

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg000294823 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---829.961882559; Eh
thumbnail.jpeg000294816 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---820.929255273; Eh
thumbnail.jpeg000294933 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---1377.16271071; Eh
thumbnail.jpeg000294820 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---691.352224340; Eh
thumbnail.jpeg000294899 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---2132.20234945; Eh
thumbnail.jpeg000294826 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---1482.39559572; Eh
thumbnail.jpeg000294859 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---700.477682859; Eh
thumbnail.jpeg000294908 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---1650.67436956; Eh
thumbnail.jpeg000294821 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---598.030668982; Eh
thumbnail.jpeg000294900 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---1300.09744821; Eh
thumbnail.jpeg000294830 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---724.690368030; Eh
thumbnail.jpeg000294921 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---1259.40103427; Eh
thumbnail.jpeg000294825 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---970.918643833; Eh
thumbnail.jpeg000294876 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---918.342751264; Eh
thumbnail.jpeg000294831 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---647.620480144; Eh
thumbnail.jpeg000294851 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---916.949600530; Eh
thumbnail.jpeg000294828 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---974.045708514; Eh
thumbnail.jpeg000294824 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---743.313976299; Eh
thumbnail.jpeg000294836 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---723.646378216; Eh
thumbnail.jpeg000294829 Central, ioChem-BDGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE---821.846434565; Eh
Collection's Items (Sorted by in order): 1 to 20 of 185348
RSS Feed RSS Feed RSS Feed