ioChem-BD Browse - Barcelona Supercomputing Center: PubChemDFT

PubChemDFT Collection home page

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

This work is licensed under a Creative Commons Attribution 4.0 International License.

Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-3

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 192292

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-May-2018	000203004	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-556.199923780; Eh
3-May-2018	000226046	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-702.827250196; Eh
3-May-2018	000196857	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-836.902717321; Eh
3-May-2018	000182665	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1753.65923955; Eh
2-May-2018	000231862	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1998.55372551; Eh
2-May-2018	000250418	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1396.68225927; Eh
2-May-2018	000251624	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1112.88254979; Eh
2-May-2018	000259719	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1962.97051450; Eh
2-May-2018	000250282	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-875.956443021; Eh
2-May-2018	000229459	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1181.64195635; Eh
2-May-2018	000250927	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-974.954299254; Eh
2-May-2018	000233682	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2031.84629885; Eh
2-May-2018	000233017	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1014.33171813; Eh
2-May-2018	000250127	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-848.913679125; Eh
2-May-2018	000250812	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1912.96363759; Eh
2-May-2018	000251704	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1275.64279852; Eh
2-May-2018	000229204	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1458.18128402; Eh
2-May-2018	000251237	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-886.936763017; Eh
2-May-2018	000251044	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-960.416214347; Eh
2-May-2018	000251239	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-737.870641050; Eh