Data · dataset · 2015
How many water molecules does it take to dissociate HCl?
Listed in Zenodo
The potential energy surface of HCl/water clusters with two water molecules, with molecular geometry and vibrational frequencies obtained at the CCSD(T) level using a Def2-TZVP basis.
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- mol1.gjf zenodo.org/api/records/18626/files/mol1.gjf/content ↗
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- mol2.fchk zenodo.org/api/records/18626/files/mol2.fchk/content ↗
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- mol6.gjf zenodo.org/api/records/18626/files/mol6.gjf/content ↗
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- mol3-612.974088.log zenodo.org/api/records/18626/files/mol3-612.974088.log/content ↗
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- mol5.fchk zenodo.org/api/records/18626/files/mol5.fchk/content ↗
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- mol4-612.973923.log zenodo.org/api/records/18626/files/mol4-612.973923.log/content ↗
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- mol6-612.968213.log zenodo.org/api/records/18626/files/mol6-612.968213.log/content ↗
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- mol2.gjf zenodo.org/api/records/18626/files/mol2.gjf/content ↗
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- mol3.gjf zenodo.org/api/records/18626/files/mol3.gjf/content ↗
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- mol4.fchk zenodo.org/api/records/18626/files/mol4.fchk/content ↗
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- mol7.gjf zenodo.org/api/records/18626/files/mol7.gjf/content ↗
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- mol5-612.969121.log zenodo.org/api/records/18626/files/mol5-612.969121.log/content ↗
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- mol2-612.973896.log zenodo.org/api/records/18626/files/mol2-612.973896.log/content ↗
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- mol7-612.967752.log zenodo.org/api/records/18626/files/mol7-612.967752.log/content ↗
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- mol5.gjf zenodo.org/api/records/18626/files/mol5.gjf/content ↗
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- mol1-612.973936.log zenodo.org/api/records/18626/files/mol1-612.973936.log/content ↗
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- mol3.fchk zenodo.org/api/records/18626/files/mol3.fchk/content ↗
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- mol6.fchk zenodo.org/api/records/18626/files/mol6.fchk/content ↗
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- mol4.gjf zenodo.org/api/records/18626/files/mol4.gjf/content ↗
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- mol1.fchk zenodo.org/api/records/18626/files/mol1.fchk/content ↗
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Where it is published
- Zenodo record zenodo.org/records/18626 ↗
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- DOI doi.org/10.5281/zenodo.18626 ↗
DOI / persistent id · from Zenodo
Catalogue records · 1
- Zenodo API zenodo.org/api/records/18626 ↗
metadata API · from Zenodo
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Zenodo | 18626 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Zenodo | connector:zenodo@1.0.0 | /metadata/access_right |
| byte_size | source · Zenodo | connector:zenodo@1.0.0 | |
| created_date | source · Zenodo | connector:zenodo@1.0.0 | |
| description | source · Zenodo | connector:zenodo@1.0.0 | /metadata/description |
| license_text | source · Zenodo | connector:zenodo@1.0.0 | |
| publication_date | source · Zenodo | connector:zenodo@1.0.0 | |
| title | source · Zenodo | connector:zenodo@1.0.0 | /metadata/title |
| updated_date | source · Zenodo | connector:zenodo@1.0.0 |