/6H2O/6Agua-solo/acidity/gas    CONF30_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		346.17 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	2026-06-18T15:46:59Z	-
dc.date.available	2026-06-18T15:46:49.235528Z
dc.date.available	2026-06-18T15:46:59Z	-
dc.date.created	2026-06-18T15:46:49.235528Z
dc.date.issued	2026-06-18T15:46:49.235528Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/498834	-
dc.description.abstract	CONF30_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/acidity/gas CONF30_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.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	-457.11262686
cml.energy.value	-457.11257101
cml.energy.value	-457.11263940
cml.energy.value	-457.11255980
cml.energy.value	-457.11263322
cml.energy.value	-457.11259394
cml.energy.value	-457.11261752
cml.energy.value	-457.11262625
cml.energy.value	-457.11262778
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	H11O6
cml.formula.generic	H11O6
cml.formula.generic	H11O6
cml.formula.generic	H11O6
cml.formula.generic	H11O6
cml.formula.generic	H11O6
cml.formula.generic	H11O6
cml.formula.generic	H11O6
cml.formula.generic	H11O6
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.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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