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Manuscript title: Hidden descriptors: Using statistical treatments to generate better descriptor sets
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morán, Lucía | - |
| dc.date.accessioned | 2024-02-26T10:05:45Z | - |
| dc.date.available | 2024-03-31T11:44:40Z | - |
| dc.date.created | 2024-02-26T11:05:43.501+01:00 | - |
| dc.date.issued | 2024-02-26T11:05:43.501+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/66940 | - |
| dc.description | c6h4ome_6311+Gd | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Hidden descriptors: Using statistical treatments to generate better descriptor sets DOI: 10.1016/j.aichem.2024.100061 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-313 | - |
| dc.relation.uri | http://dx.doi.org/10.1016/j.aichem.2024.100061 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | SN2 | - |
| dc.subject | Transition states | - |
| dc.title | c6h4ome_6311+Gd | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-02-26T10:05:45Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-311+G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -1 | en |
| cml.energy.value | -346.306461040 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C7H7O | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | sn2app_HiddenDescriptors - DOI: 10.19061/iochem-bd-1-313 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/66940
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