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
The original dataset source can be reviewed here
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | 000203004 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -556.199923780; Eh | ||
 | 000226046 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -702.827250196; Eh | ||
 | 000196857 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -836.902717321; Eh | ||
 | 000182665 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1753.65923955; Eh | ||
 | 000231862 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1998.55372551; Eh | ||
 | 000250418 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1396.68225927; Eh | ||
 | 000251624 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1112.88254979; Eh | ||
 | 000259719 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1962.97051450; Eh | ||
 | 000250282 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -875.956443021; Eh | ||
 | 000229459 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1181.64195635; Eh | ||
 | 000250927 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -974.954299254; Eh | ||
 | 000233682 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -2031.84629885; Eh | ||
 | 000233017 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1014.33171813; Eh | ||
 | 000250127 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -848.913679125; Eh | ||
 | 000250812 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1912.96363759; Eh | ||
 | 000251704 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1275.64279852; Eh | ||
 | 000229204 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -1458.18128402; Eh | ||
 | 000251237 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -886.936763017; Eh | ||
 | 000251044 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -960.416214347; Eh | ||
 | 000251239 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | RPBEPBE | SDD | -737.870641050; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 192292
