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Manuscript title: On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes
Journal: J. Comput. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Petrus, Enric | - |
| dc.date.accessioned | 2020-01-15T19:02:43Z | - |
| dc.date.available | 2020-01-15T19:02:43Z | - |
| dc.date.created | 2020-01-15T20:02:41.576+01:00 | - |
| dc.date.issued | 2020-01-15T20:02:41.576+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/22027 | - |
| dc.description | UO2-2H2O | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes Journal: J. Comput. Chem. | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /G09/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-01-15T19:02:43Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31+G* SDD GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -932.245820088 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H6O6U | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes. - DOI: 10.19061/iochem-bd-1-117 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/22027
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