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Manuscript title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes
Journal: Theor. Chem. Acc.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kuniyil, Rositha | - |
| dc.date.accessioned | 2017-04-26T09:54:14Z | - |
| dc.date.available | 2017-04-26T09:54:14Z | - |
| dc.date.created | 2017-04-26T11:54:13.04+02:00 | - |
| dc.date.issued | 2017-04-26T11:54:13.04+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/2342 | - |
| dc.description | intermediate | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes DOI: 10.1007/s00214-017-2097-8 Journal: Theor. Chem. Acc. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-36 | - |
| dc.relation.uri | http://dx.doi.org/10.1007/s00214-017-2097-8 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 4b | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-04-26T09:54:14Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB97D | en |
| cml.basisset | 6-31+g(d) | en |
| cml.basisset | LANL2DZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1462.92720857 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C21H31CsN2O3Si | 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: | Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes - DOI: 10.19061/iochem-bd-1-36 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/2342
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