/6H2O/6Agua-solo/basicity/gas    CONF90_orca

Yáñez, Manuel; Lamsabhi, Al Mokhtar

Geometry

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File	Description	Size	Format	Retrieve
opt.inp		166 B	Orca input file	Download
output.cml		393.88 kB	Chemical Markup Language	Download

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DC Field	Value	Language
dc.contributor.author	Lamsabhi, Al Mokhtar
dc.contributor.author	Yáñez, Manuel
dc.date.accessioned	2026-06-18T15:48:05Z	-
dc.date.available	2026-06-18T15:47:54.364205Z
dc.date.available	2026-06-18T15:48:05Z	-
dc.date.created	2026-06-18T15:47:54.364205Z
dc.date.issued	2026-06-18T15:47:54.364205Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/498997	-
dc.description.abstract	CONF90_orca
dc.description.sponsorship	Universidad Autónoma de Madrid
dc.description.sponsorship	Barcelona Supercomputing Center
dc.publisher	Barcelona Supercomputing Center
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-672	-
dc.relation.isreferencedby	PID2023-150717NB-I00
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/
dc.subject	BF3 Solvation
dc.title	/6H2O/6Agua-solo/basicity/gas CONF90_orca
dc.type	dataset
cml.program.name	Orca
cml.program.version	5.0.3
cml.program.other	RELEASE
cml.method	DFT
cml.multiplicity	1
cml.multiplicity	1
cml.multiplicity	1
cml.multiplicity	1
cml.multiplicity	1
cml.multiplicity	1
cml.multiplicity	1
cml.multiplicity	1
cml.multiplicity	1
cml.multiplicity	1
cml.spintype	Restricted
cml.spintype	Restricted
cml.spintype	Restricted
cml.spintype	Restricted
cml.spintype	Restricted
cml.spintype	Restricted
cml.spintype	Restricted
cml.spintype	Restricted
cml.spintype	Restricted
cml.spintype	Restricted
cml.charge	1
cml.charge	1
cml.charge	1
cml.charge	1
cml.charge	1
cml.charge	1
cml.charge	1
cml.charge	1
cml.charge	1
cml.charge	1
cml.energy.value	-458.05300820
cml.energy.value	-458.05301072
cml.energy.value	-458.05301639
cml.energy.value	-458.05302585
cml.energy.value	-458.05249111
cml.energy.value	-458.05302840
cml.energy.value	-458.05303449
cml.energy.value	-458.05303506
cml.energy.value	-458.05303950
cml.energy.value	-458.05303235
cml.energy.units	Eh
cml.energy.units	Eh
cml.energy.units	Eh
cml.energy.units	Eh
cml.energy.units	Eh
cml.energy.units	Eh
cml.energy.units	Eh
cml.energy.units	Eh
cml.energy.units	Eh
cml.energy.units	Eh
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.formula.generic	H13O6
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.calculationtype	Single point
cml.hassolvent	false
cml.hassolvent	false
cml.hassolvent	false
cml.hassolvent	false
cml.hassolvent	false
cml.hassolvent	false
cml.hassolvent	false
cml.hassolvent	false
cml.hassolvent	false
cml.hassolvent	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.hasvibrationalfrequencies	false
cml.numberofjobs	10
cml.hasmolecularorbitals	false
Appears in Collections:	BF3-solvation - DOI: 10.19061/iochem-bd-6-672

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