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Manuscript title: Gas permeation through mechanically resistant self-standing membranes of a neat amorphous organic cage
Journal: Chem. Eur. J.
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Serapian, Stefano A. | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-02-21T09:47:39Z | - |
| dc.date.available | 2023-07-12T08:51:00Z | - |
| dc.date.created | 2023-02-21T10:47:36.611+01:00 | - |
| dc.date.issued | 2023-02-21T10:47:36.611+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/275832 | - |
| dc.description | Optimisation and/or frequencies | - |
| dc.publisher | University of Pavia | - |
| dc.relation | Original title: Gas permeation through mechanically resistant self-standing membranes of a neat amorphous organic cage DOI: 10.1002/chem.202301437 Journal: Chem. Eur. J. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-214 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.202301437 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-P-trs_B3LYP_6-31plGd_chloroformSMD_op | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-02-21T09:47:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.02 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31+G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -4415.80035076 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C67H73Cl3N8 | 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: | Amorphous_organic_cage_forming_self-standing_membranes - DOI: 10.19061/iochem-bd-6-214 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/275832
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