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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Escayola, Silvia | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2024-02-01T17:45:52Z | - |
| dc.date.available | 2024-02-01T17:45:52Z | - |
| dc.date.created | 2024-02-01T18:45:50.059+01:00 | - |
| dc.date.issued | 2024-02-01T18:45:50.059+01:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/5155 | - |
| dc.description | CAM-B3LYP/cc-pVTZ optimizations. Inputs used for the ESI-3D for the calculation of the aromaticity are also uploaded in order to facilitate the data for the calculation of aromaticity indices. | - |
| dc.publisher | UdG | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-71 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /CAM-B3LYP_optimizations Subporphyrin_(SubP)_CAM-B3LYP_cc-pvtz | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-02-01T17:45:52Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RCAM-B3LYP | en |
| cml.basisset | CC-PVTZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1226.32338777 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C15H9BClN3 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | (SUB)PHTHALOCYANINE_AROMATICITY - DOI: 10.19061/iochem-bd-4-71 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/5155
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