/9H2O/9Agua-BF3/acidity/gas    CONF23_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		460.3 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	2026-06-18T15:39:49Z	-
dc.date.available	2026-06-18T15:39:36.108345Z
dc.date.available	2026-06-18T15:39:49Z	-
dc.date.created	2026-06-18T15:39:36.108345Z
dc.date.issued	2026-06-18T15:39:36.108345Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/497884	-
dc.description.abstract	CONF23_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	/9H2O/9Agua-BF3/acidity/gas CONF23_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	-1010.04792380
cml.energy.value	-1010.04792374
cml.energy.value	-1010.04802650
cml.energy.value	-1010.04810487
cml.energy.value	-1010.04828047
cml.energy.value	-1010.04835265
cml.energy.value	-1010.04835587
cml.energy.value	-1010.04827671
cml.energy.value	-1010.04822345
cml.energy.value	-1010.04821715
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	H17BF3O9
cml.formula.generic	H17BF3O9
cml.formula.generic	H17BF3O9
cml.formula.generic	H17BF3O9
cml.formula.generic	H17BF3O9
cml.formula.generic	H17BF3O9
cml.formula.generic	H17BF3O9
cml.formula.generic	H17BF3O9
cml.formula.generic	H17BF3O9
cml.formula.generic	H17BF3O9
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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