Published July 4, 2018
| Version v1
Dataset
Open
Understanding the Role of Symmetric Functionalisation on a Photoisomerisation Pathway.
Description
This archive contains DFT geometry optimizations of potential sunscreen compounds as well as TD-DFT calculations on the optimized structures. The calculations were conducted using NWChem (PBE0/cc-pVTZ) with a COSMO implicit solvent model (acetonitrile).
Files
Files
(96.3 MB)
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md5:31fb7177d1c7f0cf0b1f9d64c114288c
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373 Bytes | Download |
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377 Bytes | Download |
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6.8 MB | Download |
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md5:5e2377c7d3caff63a4fc746fcba79977
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528 Bytes | Download |
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md5:3f61ce3b3f1ce48f6417e39cc433db3f
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14.6 MB | Download |
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366 Bytes | Download |
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md5:152e3b9c9a39f2c4bc260c1a1af72d91
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377 Bytes | Download |
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371 Bytes | Download |
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528 Bytes | Download |
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375 Bytes | Download |
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374 Bytes | Download |
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1.2 MB | Download |
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md5:a330baf3e450d81ba4a275f9ba86e6f9
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2.5 MB | Download |