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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hail, Mylena | |
| dc.date.accessioned | 2026-10-07T15:46:46Z | - |
| dc.date.available | 2026-10-07T15:46:31.924954Z | |
| dc.date.available | 2026-10-07T15:46:46Z | - |
| dc.date.created | 2026-10-07T15:46:31.924954Z | |
| dc.date.issued | 2026-10-07T15:46:31.924954Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/504903 | - |
| dc.description.abstract | DFT Opt+Freq calculation for the C14 conformer | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-710 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /DFT/CPPD_N2 CPPD_N2_C14 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPPD | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -809.11683452448472 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C18H23N2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | DMS_UVPD_PPDs - DOI: 10.19061/iochem-bd-6-710 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/504903
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