ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hail, Mylena | |
| dc.date.accessioned | 2026-10-07T15:46:50Z | - |
| dc.date.available | 2026-10-07T15:46:28.188617Z | |
| dc.date.available | 2026-10-07T15:46:50Z | - |
| dc.date.created | 2026-10-07T15:46:28.188617Z | |
| dc.date.issued | 2026-10-07T15:46:28.188617Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/504919 | - |
| dc.description.abstract | VG|FC calculation for the lowest-energy conformer of IPPD alkyl N-protomer | |
| 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 | /VG|FC IPPD_N1_C0 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.0 | |
| cml.program.other | RELEASE | |
| cml.method | TDDFT | |
| cml.basisset | def2-TZVPPD | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -692.37753533451348 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C15H19N2 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| 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/100/504919
Item files in Browse 
HTML5 resume (see conditions inside)