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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mayer, Paul | |
| dc.date.accessioned | 2025-09-29T18:11:23Z | - |
| dc.date.available | 2025-09-29T20:11:12.385798+02:00 | |
| dc.date.available | 2025-09-29T18:11:23Z | - |
| dc.date.created | 2025-09-29T20:11:12.385798+02:00 | |
| dc.date.issued | 2025-09-29T20:11:12.385798+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478926 | - |
| dc.description.abstract | 1_2 | |
| dc.publisher | Universidad Nacional de Cordoba | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-584 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | 1_2 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RB3LYP | |
| cml.method | RCCSD | |
| cml.method | RMP4SDQ-FC | |
| cml.method | RMP2-FC | |
| cml.method | CBS-QB3 | |
| cml.basisset | 6-311G(2D,D,P) 6-31+(D') CBSB4 CBSB3 CBS-QB3 | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted Restricted Restricted Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -389.7467707 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C10H16 | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 4 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Terpenepyrolysis - DOI: 10.19061/iochem-bd-6-584 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478926
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