/9H2O/9Agua-BF3/acidity/water    CONF88_orca

Yáñez, Manuel; Lamsabhi, Al Mokhtar

Geometry

Code snippets

Actions:

View data Download geometry

Files in This Item:

File	Description	Size	Format	Retrieve
opt.inp		166 B	Orca input file	Download
output.cml		520.54 kB	Chemical Markup Language	Download

Full metadata record

DC Field	Value	Language
dc.contributor.author	Lamsabhi, Al Mokhtar
dc.contributor.author	Yáñez, Manuel
dc.date.accessioned	2026-06-18T15:39:31Z	-
dc.date.available	2026-06-18T15:39:18.902106Z
dc.date.available	2026-06-18T15:39:31Z	-
dc.date.created	2026-06-18T15:39:18.902106Z
dc.date.issued	2026-06-18T15:39:18.902106Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/497859	-
dc.description.abstract	CONF88_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 CONF88_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	-1010.14892549
cml.energy.value	-1010.14899422
cml.energy.value	-1010.14881392
cml.energy.value	-1010.14469303
cml.energy.value	-1010.14746146
cml.energy.value	-1010.14722580
cml.energy.value	-1010.14689936
cml.energy.value	-1010.14672889
cml.energy.value	-1010.14682924
cml.energy.value	-1010.14679130
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	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

Show simple item record

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/497859

Item files in Browse
HTML5 resume (see conditions inside)

ioChem-BD Browse module - Item page

Item metadata and files