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  3. Glycine_formation

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dc.contributor.authorMates Torres, Eric
dc.date.accessioned2025-09-03T15:43:56Z-
dc.date.available2025-09-03T17:43:10.937526+02:00
dc.date.available2025-09-03T15:43:56Z-
dc.date.created2025-09-03T17:43:10.937526+02:00
dc.date.issued2025-09-03T17:43:10.937526+02:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/477124-
dc.description.abstractSingle-point CCSD(T)-F12 calculation of the H2C2O2 intermediate from PBE optimization.
dc.publisherUniversitat Autonoma de Barcelona
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-572-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectHeterogeneous catalysis
dc.subjectAstrochemistry
dc.subjectGlycine
dc.subjectAstrocatalysis
dc.title/Gas-phase/CCSDT-F12 H2C2O2
dc.typedataset
cml.program.nameOrca
cml.program.version5.0.3
cml.program.otherRELEASE
cml.methodCCSD(T)-F12
cml.basissetcc-pVTZ-F12
cml.basissetcc-pVTZ-F12-CABS
cml.basissetaug-cc-pVTZ
cml.basissetaug-cc-pVQZ/C
cml.basissetCPU.
cml.basissetCPU
cml.multiplicity1
cml.spintypeRestricted
cml.charge0
cml.energy.value-226.65165718
cml.energy.unitsEh
cml.formula.genericC2H2O2
cml.calculationtypeGeometry optimization
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:Glycine_formation - DOI: 10.19061/iochem-bd-6-572

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