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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jover Modrego, Jesús | - |
| dc.date.accessioned | 2021-04-12T10:54:33Z | - |
| dc.date.available | 2021-04-12T10:54:33Z | - |
| dc.date.created | 2021-04-12T12:54:32.376+02:00 | - |
| dc.date.issued | 2021-04-12T12:54:32.376+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/29330 | - |
| dc.description | TS_SL1_freq | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| 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.subject | styrene oxide | - |
| dc.subject | kinetic resolution | - |
| dc.subject | aniline | - |
| dc.subject | TAMOF | - |
| dc.title | TS_SL1_freq | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-04-12T10:54:33Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 4 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -10672.0470841 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C71H75Cu3N37O13 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | TAMOF_epoxide_ring_opening - DOI: 10.19061/iochem-bd-1-177 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/29330
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