/15H2O/14H2OBF3OH/gas    CONF36_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		497.53 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	2026-06-18T15:30:16Z	-
dc.date.available	2026-06-18T15:30:06.735057Z
dc.date.available	2026-06-18T15:30:16Z	-
dc.date.created	2026-06-18T15:30:06.735057Z
dc.date.issued	2026-06-18T15:30:06.735057Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/496633	-
dc.description.abstract	CONF36_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	/15H2O/14H2OBF3OH/gas CONF36_orca
dc.type	dataset
cml.program.name	Orca
cml.program.version	5.0.4
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	-1467.79212217
cml.energy.value	-1467.79214487
cml.energy.value	-1467.79214760
cml.energy.value	-1467.79220456
cml.energy.value	-1467.79229822
cml.energy.value	-1467.79231491
cml.energy.value	-1467.79230295
cml.energy.value	-1467.79230800
cml.energy.value	-1467.79230083
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	H29BF3O15
cml.formula.generic	H29BF3O15
cml.formula.generic	H29BF3O15
cml.formula.generic	H29BF3O15
cml.formula.generic	H29BF3O15
cml.formula.generic	H29BF3O15
cml.formula.generic	H29BF3O15
cml.formula.generic	H29BF3O15
cml.formula.generic	H29BF3O15
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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