/9H2O/9Agua-BF3/acidity/gas    CONF58_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		460.15 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	2026-06-18T15:40:08Z	-
dc.date.available	2026-06-18T15:39:58.890405Z
dc.date.available	2026-06-18T15:40:08Z	-
dc.date.created	2026-06-18T15:39:58.890405Z
dc.date.issued	2026-06-18T15:39:58.890405Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/497922	-
dc.description.abstract	CONF58_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/gas CONF58_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.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	-1010.04883136
cml.energy.value	-1010.04884675
cml.energy.value	-1010.04894877
cml.energy.value	-1010.04896800
cml.energy.value	-1010.04906385
cml.energy.value	-1010.04911312
cml.energy.value	-1010.04911697
cml.energy.value	-1010.04910371
cml.energy.value	-1010.04907078
cml.energy.value	-1010.04907858
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	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.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.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/100/497922

Item files in Browse
HTML5 resume (see conditions inside)

ioChem-BD Browse module - Item page

Item metadata and files