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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Cui, Chengxing | - |
| dc.date.accessioned | 2024-08-14T11:48:37Z | - |
| dc.date.available | 2024-08-14T11:48:37Z | - |
| dc.date.created | 2024-08-14T13:48:35.893317+02:00 | - |
| dc.date.issued | 2024-08-14T13:48:35.893317+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/88356 | - |
| dc.description | Optimized geometry of C60 at the level of M062X/6-31G(d,p)_SDD_for Gd | - |
| dc.publisher | School of Chemical Engineering, Zhengzhou University, Zhengzhou, Henan 450001, P. R. China. | - |
| dc.publisher | Institute of Intelligent Innovation, Henan Academy of Sciences, Zhengzhou, Henan 451162, P. R. China | - |
| dc.publisher | Institute of Chemical Research of Catalonia, the Barcelona Institute of Science and Technology, Avgda. Països Catalans, 16, Tarragona, 43007, Spain. | - |
| dc.publisher | School of Chemistry and Chemical Engineering, institute of Computational Chemistry, Henan Institute of Science and Technology, Xinxiang, Henan, 453003, P. R. China. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-337 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Diels-Alder reaction mechanisms | - |
| dc.subject | embedded fullerenes | - |
| dc.title | C60CPH-66-Gd-P | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-08-14T11:48:37Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevA.03 | en |
| cml.method | UM062X | en |
| cml.basisset | 6-31G(D,P) SDD GENECP | en |
| cml.multiplicity | 9 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -3245.23258222 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C65H6Gd | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | La@C60_Gd@C60 - DOI: 10.19061/iochem-bd-1-337 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/88356
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