ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | |
| dc.date.accessioned | 2026-02-06T08:18:05Z | - |
| dc.date.available | 2026-03-30T07:15:14Z | - |
| dc.date.created | 2026-02-06T09:17:32.819342+01:00 | |
| dc.date.issued | 2026-02-06T09:17:32.819342+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/485723 | - |
| dc.description.abstract | O-H abstraction from PPol by AQt | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-621 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | TS1_O-H | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | EM64L-G16RevC.01 | |
| cml.method | UM062X | |
| cml.basisset | 6-31+G(D,P) 6-31G(D,P) GEN | |
| cml.multiplicity | 3 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 0 | |
| cml.energy.value | -1380.54958087 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C28H22O4 | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Lignin_photocatalysis - DOI: 10.19061/iochem-bd-6-621 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/485723
Item files in Browse 
HTML5 resume (see conditions inside)