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hydroxybenzaldehyde_2.gjfDownload
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dc.contributor.authorNicolaou, Michael
dc.date.accessioned2025-10-09T19:48:50Z-
dc.date.available2025-10-09T21:48:14.122859+02:00
dc.date.available2025-10-09T19:48:50Z-
dc.date.created2025-10-09T21:48:14.122859+02:00
dc.date.issued2025-10-09T21:48:14.122859+02:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/479264-
dc.description.abstractStructure optimisation using PBE0/6-311++G(2d,2p) of p-hydroxy benzaldehyde conformer #2, no solvation.
dc.publisherUniversity of Glasgow
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.title/Conformational_search p-Hydroxybenzaldehyde_2_PBE0_6-311++G(2d,2p)_-_No_solvation
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevC.01
cml.methodRPBE1PBE
cml.basisset6-311++G(2D,2P)
cml.multiplicity1
cml.spintypeRestricted
cml.charge0
cml.energy.value-420.445665751
cml.energy.unitsEh
cml.formula.genericC7H6O2
cml.calculationtypeGeometry optimization Minimum
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:Vanillin_benchmark - DOI: 10.19061/iochem-bd-6-283

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