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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rodriguez, Sindy | |
| dc.date.accessioned | 2025-07-24T12:09:39Z | - |
| dc.date.available | 2025-09-21T21:37:41Z | - |
| dc.date.created | 2025-07-24T14:08:55.916186+02:00 | |
| dc.date.issued | 2025-07-24T14:08:55.916186+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/471918 | - |
| dc.description.abstract | Left_Dinaphtho_pentalene_NOβ_substituent | |
| dc.publisher | Technion-Israel Institute of Technology | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Kinetics | |
| dc.subject | Aromaticity | |
| dc.title | Left_Dinaphtho_pentalene_NOβ | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RM062X | |
| cml.basisset | 6-311+G(D) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -1181.35184957 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C24H12N2O2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Dinaphtho_pentalene_QTI_ | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/471918
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