/9H2O/9Agua-solo/basicity/gas    CONF70_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		439.83 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	2026-06-18T15:38:04Z	-
dc.date.available	2026-06-18T15:37:47.186196Z
dc.date.available	2026-06-18T15:38:04Z	-
dc.date.created	2026-06-18T15:37:47.186196Z
dc.date.issued	2026-06-18T15:37:47.186196Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/497647	-
dc.description.abstract	CONF70_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/gas CONF70_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	-686.93258057
cml.energy.value	-686.93258657
cml.energy.value	-686.93257343
cml.energy.value	-686.93259078
cml.energy.value	-686.93262971
cml.energy.value	-686.93266062
cml.energy.value	-686.93270888
cml.energy.value	-686.93268823
cml.energy.value	-686.93266497
cml.energy.value	-686.93267433
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	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.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.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

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