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Referenced by:
Manuscript title: How acid can become a dihydrogen complex in water? A DFT study
Journal: J. Organomet. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-06-30T07:59:10Z | - |
| dc.date.available | 2021-06-30T07:59:10Z | - |
| dc.date.created | 2021-06-30T09:59:07.792+02:00 | - |
| dc.date.issued | 2021-06-30T09:59:07.792+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/198104 | - |
| dc.description | Optimization and frequencies in gas phase | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: How acid can become a dihydrogen complex in water? A DFT study DOI: 10.1016/j.jorganchem.2021.121957 Journal: J. Organomet. Chem. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-95 | - |
| dc.relation.uri | http://dx.doi.org/10.1016/j.jorganchem.2021.121957 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /solvent THF_n=1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-06-30T07:59:10Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | RM06 | en |
| cml.basisset | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -232.295275899 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C4H8O | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | pKa_of_dihydrogen_complexes - DOI: 10.19061/iochem-bd-6-95 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/198104
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