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Manuscript title: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results
Journal: J. Org. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morán, Lucía | - |
| dc.date.accessioned | 2021-09-30T15:39:50Z | - |
| dc.date.available | 2021-12-14T11:19:40Z | - |
| dc.date.created | 2021-09-30T17:39:48.987+02:00 | - |
| dc.date.issued | 2021-09-30T17:39:48.987+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/33468 | - |
| dc.description | ch3sch3-nhcho_6311+Gd | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results Journal: J. Org. Chem. | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Water/adducts_water/add_ch3sch3 ch3sch3-nhcho_6311+Gd | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-09-30T15:39:50Z | - |
| 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.charge | -1 | en |
| cml.formula.generic | C3H8NOS | 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: | sn2_HiddenDescriptors - DOI: 10.19061/iochem-bd-1-215 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/33468
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