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Manuscript title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mayer, Péter | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-10-02T08:16:02Z | - |
| dc.date.available | 2023-10-02T08:16:02Z | - |
| dc.date.created | 2023-10-02T10:16:00.232+02:00 | - |
| dc.date.issued | 2023-10-02T10:16:00.232+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/311873 | - |
| dc.description | Geometry optimization at M06-2X/6-311+G(d,p) level in the first excited triplet state | - |
| dc.publisher | Research Centre for Natural Sciences, Hungary | - |
| dc.publisher | National Supercomputer Centre, Sweden | - |
| dc.publisher | Ångström Laboratory, Uppsala University, Sweden | - |
| dc.relation | Original title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes DOI: 10.1002/cphc.202300737 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-290 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/cphc.202300737 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Physical Organic Chemistry | - |
| dc.subject | Organic Chemistry | - |
| dc.subject | Aromaticity | - |
| dc.title | /geo_opt 3f_core_t1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-10-02T08:16:02Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UM062X | en |
| cml.basisset | 6-311+G(D,P) | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -666.403807142 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H7NO2 | 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: | monobenzopentalenes - DOI: 10.19061/iochem-bd-6-290 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/311873
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