Published September 23, 2026
| Version v1.0
Dataset
Open
Ab-initio Absorption Spectra for the QM7 dataset
Creators
- 1. Scientific Computing Department, Science and Technology Facilities Council, UKRI
Contributors
- 1. Scientific Computing Department, Science and Technology Facilities Council, UKRI
Description
Ab-initio calculations, at the level of LR-TDDFT ALDA using the Octopus electronic structure code, for the absorption spectra (0-20eV) of 6872 molecules, containing C,O,N,H with 7 atoms or fewer of C, O, or N, sourced from the QM7 dataset.
See file README.txt for further computational details and description of files.
md5 (7CON.tar.gz): a94b06d9e4a370a1ba7f2aef9ae65fe0
Files
README.txt
Files
(47.2 GB)
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multipart:26d5efa565a2b8dcf17ffa0db56b4213-174-None
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46.6 GB | Download |
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md5:3d72b317267d5f894cae20b3975f5787
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567.2 MB | Download |
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md5:23f454cf194b672fdd27ab171bec3b4b
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293 Bytes | Preview Download |
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md5:d1034f8909460c6c64fbc2f7aa4acb92
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md5:9d9b551b06c9e9233ced0341559c4bb5
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md5:922b7945f1565b8d6bfc03d441388917
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4.2 kB | Preview Download |
Additional details
Dates
- Submitted
-
2026-09-25