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Manuscript title: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst
Journal: Chem. Eur. J.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Artigas, Albert | - |
| dc.coverage.spatial | ES Girona Girona | - |
| dc.date.accessioned | 2019-10-03T12:09:32Z | - |
| dc.date.available | 2019-10-03T12:09:32Z | - |
| dc.date.created | 2019-10-03T14:09:30.629+02:00 | - |
| dc.date.issued | 2019-10-03T14:09:30.629+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/868 | - |
| dc.publisher | Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, C/Maria AurèliaCapmany 69, 17003 Girona, Catalonia, Spain. | - |
| dc.relation | Original title: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst DOI: 10.1002/chem.201702494 Journal: Chem. Eur. J. | - |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.201702494 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Cyclotrimerization | - |
| dc.subject | [2+2+2] Cycloaddition | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Fullerenes | - |
| dc.title | /C60ACET/OPTFREQ B6A7_56 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-10-03T12:09:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | AM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | cc-pVDZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -4048.11372625 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C82H19ClP1Rh | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | C60_ACET | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/868
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