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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 | 2021-12-09T11:45:52Z | - |
| dc.date.available | 2021-12-14T11:19:58Z | - |
| dc.date.created | 2021-12-09T12:45:51.367+01:00 | - |
| dc.date.issued | 2021-12-09T12:45:51.367+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/35192 | - |
| dc.description | ch3nch3-OTf-ts_6311+Gd_ch2cl2 | - |
| 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 | ch3nch3-OTf-ts_6311+Gd_ch2cl2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-12-09T11:45:52Z | - |
| 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 | 0 | en |
| cml.energy.value | -1058.11090906 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C2H6F3NO3S | en |
| cml.calculationtype | Geometry optimization TS | 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/100/35192
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