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Manuscript title: Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12 and SO42−(H2O)13
Journal: PCCP
DOI: 10.1039/c5cp02557e
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ohanessian, Gilles | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-04-17T10:37:11Z | - |
| dc.date.available | 2023-04-17T10:37:11Z | - |
| dc.date.created | 2023-04-17T12:37:08.925+02:00 | - |
| dc.date.issued | 2023-04-17T12:37:08.925+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/286270 | - |
| dc.description | Sulfate dianion with 12 water molecules, structure 1b, extended basis energy | - |
| dc.publisher | CNRS | - |
| dc.publisher | Ecole polytechnique | - |
| dc.relation | Original title: Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12 and SO42−(H2O)13 DOI: 10.1039/c5cp02557e Journal: PCCP | - |
| dc.relation.uri | http://dx.doi.org/10.1039/c5cp02557e | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | W12-1b-m11ext | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-04-17T10:37:11Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | AS64L-G09RevD.01 | en |
| cml.method | RM11 | en |
| cml.basisset | AUG-CC-PVTZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -2 | en |
| cml.energy.value | -1616.7859833 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H24O16S | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Hydrated_sulfate | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/286270
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