DFT calculations performed with a variety of...
URL: https://data.nrel.gov/system/files/236/1712697052-opv_db.csv.gz
DFT calculations performed with a variety of functiona/basis set combinations.
Format: The data is stored as a gzipped csv file. The fields are as follows:
mol: a SDF-style string containing the optimized 3D molecule coordinates ctag: A tag for molecule identification (unused) basis: the DFT functional / basis set combination total_energy optical_lumo gap homo lumo spectral_overlap delta_homo delta_lumo delta_optical_lumo homo_extrapolated lumo_extrapolated gap_extrapolated optical_lumo_extrapolated smile: a canonicalized SMILES string representation of the molecule's 2D geometry
Source: Organic Photovoltaic (OPV) Database
About this Resource
| Last updated | unknown |
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| Name | DFT calculations performed with a variety of functiona/basis set combinations. Format: The data is stored as a gzipped csv file. The fields are as follows: mol: a SDF-style string containing the optimized 3D molecule coordinates ctag: A tag for molecule identification (unused) basis: the DFT functional / basis set combination total_energy optical_lumo gap homo lumo spectral_overlap delta_homo delta_lumo delta_optical_lumo homo_extrapolated lumo_extrapolated gap_extrapolated optical_lumo_extrapolated smile: a canonicalized SMILES string representation of the molecule's 2D geometry |
| Format | Web Resource |
| License | Creative Commons Attribution |
| Created | 8 months ago |
| Media type | application/octet-stream |
| has views | False |
| id | 68e91ee7-3051-4e7c-b2f1-bd08f2cae783 |
| metadata modified | 8 months ago |
| package id | 9e6d1fe5-e734-4994-94f1-f8bb12df3018 |
| position | 4 |
| state | active |
| tracking summary | {'total': 0, 'recent': 0} |