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dc.contributor.authorCraig, Michael-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-08-27T23:59:08Z-
dc.date.available2021-08-27T23:59:08Z-
dc.date.created2021-08-28T01:59:04.056+02:00-
dc.date.issued2021-08-28T01:59:04.056+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/199020-
dc.descriptionml submission-
dc.publisherAMBER-
dc.publisherCRANN-
dc.publisherTrinity College Dublin-
dc.publisherIrish Centre for High-End Computing (ICHEC)-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectWater splitting-
dc.subjectDensity functional calculations-
dc.subjectHomogeneous catalysis-
dc.titleCr_32a_35_OH_HS-
dc.typedataset-
dc.date.updated2021-08-27T23:59:08Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodUTPSShen
cml.basisset6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GENen
cml.multiplicity4en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-1314.10289771en
cml.energy.unitsEhen
cml.formula.genericC15H10CrN5O5en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
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