/15H2O/14H2OBF3OH/water    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		551.67 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	2026-06-18T15:30:49Z	-
dc.date.available	2026-06-18T15:30:25.926291Z
dc.date.available	2026-06-18T15:30:49Z	-
dc.date.created	2026-06-18T15:30:25.926291Z
dc.date.issued	2026-06-18T15:30:25.926291Z
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/496707	-
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/water CONF36_orca
dc.type	dataset
cml.program.name	Orca
cml.program.version	5.0.4
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	-1467.89911087
cml.energy.value	-1467.89929546
cml.energy.value	-1467.89906773
cml.energy.value	-1467.89880181
cml.energy.value	-1467.89781427
cml.energy.value	-1467.89797823
cml.energy.value	-1467.89792779
cml.energy.value	-1467.89786124
cml.energy.value	-1467.89784527
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	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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