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Referenced by:
Manuscript title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Mayer, Péter | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2023-10-02T08:23:24Z | - |
dc.date.available | 2023-10-02T08:23:24Z | - |
dc.date.created | 2023-10-02T10:23:21.731+02:00 | - |
dc.date.issued | 2023-10-02T10:23:21.731+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/311947 | - |
dc.description | Energy calculation at CAMB3LYP/def2-TZVPD//CAMB3LYP/6-311+G(d,p) level | - |
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 | /functional_selection/energy_calc s0_energy_camb3lyp_3f | - |
dc.type | dataset | - |
dc.date.updated | 2023-10-02T08:23:23Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevC.01 | en |
cml.method | RCAM-B3LYP | en |
cml.basisset | GEN | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 0 | en |
cml.energy.value | -1359.4778724 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C30H19NO2 | en |
cml.calculationtype | Single point Structure | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | 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/100/311947