/9H2O/9Agua-solo/basicity/water    CONF193_orca

Yáñez, Manuel; Lamsabhi, Al Mokhtar

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File	Description	Size	Format	Retrieve
opt.inp		166 B	Orca input file	Download
output.cml		449.86 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	2026-06-18T15:36:10Z	-
dc.date.available	2026-06-18T15:35:58.504278Z
dc.date.available	2026-06-18T15:36:10Z	-
dc.date.created	2026-06-18T15:35:58.504278Z
dc.date.issued	2026-06-18T15:35:58.504278Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/497398	-
dc.description.abstract	CONF193_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 CONF193_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.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.energy.value	-687.04308773
cml.energy.value	-687.04315870
cml.energy.value	-687.04321457
cml.energy.value	-687.04323525
cml.energy.value	-687.04321694
cml.energy.value	-687.04322546
cml.energy.value	-687.04319646
cml.energy.value	-687.04315244
cml.energy.value	-687.04313818
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.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.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	9
cml.hasmolecularorbitals	false
Appears in Collections:	BF3-solvation - DOI: 10.19061/iochem-bd-6-672

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