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dc.contributor.authorHospital Gasch, Adam
dc.contributor.authorMalloci, Giuliano
dc.contributor.authorGervasoni, Silvia
dc.date.accessioned2026-07-02T06:50:07Z-
dc.date.available2026-07-02T06:49:58.100178Z
dc.date.available2026-07-02T06:50:07Z-
dc.date.created2026-07-02T06:49:58.100178Z
dc.date.issued2026-07-02T06:49:58.100178Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/500552-
dc.description.abstractDFT geometry optimization and frequency analysis in implicit solvent for the [Cephalosporins - Ceforanide -1] compound included in the AB-DB v2.0 DB (https://mmb.irbbarcelona.org/ABDB/compounds/ABDB007017); MDDB link: [https://mdposit.mddbr.eu/#/id/MD-A007PH]
dc.description.sponsorshipUniversity of Cagliari
dc.description.sponsorshipInstitute for Research in Biomedicine (IRB-Barcelona)
dc.description.sponsorshipBarcelona Supercomputing Center
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-678-
dc.relation.isreferencedbyAB-DB v2.0: an integrated resource of data and descriptors of antimicrobial compounds
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectMolecular dynamics
dc.subjectDrug discovery
dc.subjectQuantum Chemistry
dc.subjectantimicrobials
dc.title/AB-DB Cephalosporins - Ceforanide -1 Cephalosporins - Ceforanide -1 opt-freq
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevA.03
cml.methodB3LYP
cml.basisset6-31G(D,P)
cml.multiplicity1
cml.charge-1
cml.energy.value-2405.29138394
cml.energy.unitsEh
cml.formula.genericC20H20N7O6S2
cml.calculationtypeGeometry optimization Minimum
cml.hassolventfalse
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:AB-DB dataset - DOI: 10.19061/iochem-bd-6-678

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