/9H2O/9Agua-BF3/acidity/water    CONF53_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		468.19 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	2026-06-18T15:39:27Z	-
dc.date.available	2026-06-18T15:39:16.780775Z
dc.date.available	2026-06-18T15:39:27Z	-
dc.date.created	2026-06-18T15:39:16.780775Z
dc.date.issued	2026-06-18T15:39:16.780775Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/497839	-
dc.description.abstract	CONF53_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/water CONF53_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	-1010.14471627
cml.energy.value	-1010.14498960
cml.energy.value	-1010.14512479
cml.energy.value	-1010.14492171
cml.energy.value	-1010.14539122
cml.energy.value	-1010.14565090
cml.energy.value	-1010.14600465
cml.energy.value	-1010.14613557
cml.energy.value	-1010.14612930
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.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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