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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Maiz Pastor, Pablo | |
| dc.date.accessioned | 2026-06-30T09:32:46Z | - |
| dc.date.available | 2026-10-06T07:47:43Z | - |
| dc.date.created | 2026-06-30T09:32:40.357418Z | |
| dc.date.issued | 2026-06-30T09:32:40.357418Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/499705 | - |
| dc.description.abstract | Example of the functional RSX-r2SCAN-NL for the P_TT, part of the ACONF subset of the GMTKN55 database | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-676 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | RSX-r2SCAN-NL_GMTKN55 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-qzvpp | |
| cml.basisset | AutoAux | |
| cml.multiplicity | 1 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -197.61425072044074 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C5H12 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | RSX-r2SCAN - DOI: 10.19061/iochem-bd-6-676 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/499705
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