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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Maiz Pastor, Pablo | |
| dc.date.accessioned | 2026-05-22T10:14:55Z | - |
| dc.date.available | 2026-07-07T10:51:03Z | - |
| dc.date.created | 2026-05-22T10:14:39.57737Z | |
| dc.date.issued | 2026-05-22T10:14:39.57737Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/494690 | - |
| dc.description.abstract | Calculation of the 1,2,3,4,5,6,7-heptaaza (Cs) with the SOS1-PBE-DH-INVEST | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-661 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | 1,2,3,4,5,6,7-heptaaza_Cs_SOS1-PBE-DH-INVEST | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.0 | |
| cml.program.other | RELEASE | |
| cml.method | TDDFT | |
| cml.basisset | aug-cc-pVDZ | |
| cml.basisset | AutoAux | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -627.18312476562755 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C5H2N8 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | AP117_article - DOI: 10.19061/iochem-bd-6-661 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/494690
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