tCo-CN+8H2O_tdb3-gd3bj_pc1_smd

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output.cml		360.35 kB	Chemical Markup Language	Download

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DC Field	Value	Language
dc.contributor.author	Pearce, Harrison	-
dc.coverage.spatial	ES Barcelona	-
dc.date.accessioned	2024-04-17T22:11:14Z	-
dc.date.available	2024-04-17T22:11:14Z	-
dc.date.created	2024-04-18T00:11:10.647+02:00	-
dc.date.issued	2024-04-18T00:11:10.647+02:00	-
dc.identifier.uri	https://iochem-bd.bsc.es/browse/handle/100/320057	-
dc.description	tCo-CN with 8 waters. Optimized at the B3LYP/pc1 level followed by a single point calculation at the TD-B3LYP/pc1 level. Linear Response SMD=water and GD3BJ dispersion are included in both calculations.	-
dc.publisher	Barcelona Supercomputing Center	-
dc.publisher	San Diego State University	-
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-6-353	-
dc.rights	CC BY 4.0 (c) Barcelona Supercomputing Center, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	tCo-CN+8H2O_tdb3-gd3bj_pc1_smd	-
dc.type	dataset	-
dc.date.updated	2024-04-17T22:11:14Z	-
cml.program.name	Gaussian	en
cml.program.version	16	en
cml.program.other	EM64L-G16RevB.01	en
cml.method	RB3LYP	en
cml.method	TD-FC	en
cml.basisset	GEN	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.charge	0	en
cml.energy.value	-1442.9915849	en
cml.energy.units	Eh	en
cml.formula.generic	C12H24N4O10	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	2	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	TD-DFT_Nucleobases_and_nucleobase_analogues - DOI: 10.19061/iochem-bd-6-353

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/320057

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