/9H2O/9Agua-solo/basicity/water    CONF111_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		499.57 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	2026-06-18T15:35:46Z	-
dc.date.available	2026-06-18T15:35:31.926297Z
dc.date.available	2026-06-18T15:35:46Z	-
dc.date.created	2026-06-18T15:35:31.926297Z
dc.date.issued	2026-06-18T15:35:31.926297Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/497325	-
dc.description.abstract	CONF111_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-solo/basicity/water CONF111_orca
dc.type	dataset
cml.program.name	Orca
cml.program.version	5.0.3
cml.program.other	RELEASE
cml.method	DFT
cml.basisset	cpcm
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	-687.04252299
cml.energy.value	-687.04261134
cml.energy.value	-687.04257837
cml.energy.value	-687.04251251
cml.energy.value	-687.04246444
cml.energy.value	-687.04210242
cml.energy.value	-687.04222718
cml.energy.value	-687.04230373
cml.energy.value	-687.04237884
cml.energy.value	-687.04236846
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	H19O9
cml.formula.generic	H19O9
cml.formula.generic	H19O9
cml.formula.generic	H19O9
cml.formula.generic	H19O9
cml.formula.generic	H19O9
cml.formula.generic	H19O9
cml.formula.generic	H19O9
cml.formula.generic	H19O9
cml.formula.generic	H19O9
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	true
cml.hassolvent	true
cml.hassolvent	true
cml.hassolvent	true
cml.hassolvent	true
cml.hassolvent	true
cml.hassolvent	true
cml.hassolvent	true
cml.hassolvent	true
cml.hassolvent	true
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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