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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sanchez-Gonzalez, Angel | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-01-13T12:16:40Z | - |
| dc.date.available | 2022-04-07T16:26:42Z | - |
| dc.date.created | 2021-01-13T13:16:37.669+01:00 | - |
| dc.date.issued | 2021-01-13T13:16:37.669+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195316 | - |
| dc.description | Products | - |
| dc.publisher | CIC Nanogune | - |
| dc.publisher | Universidade de Lisboa | - |
| dc.publisher | Donostia International Physics Center (DIPC) | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-Prod | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-01-13T12:16:40Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2018 | en |
| cml.method | BP86 | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -2 | en |
| cml.energy.value | -5.30081018 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H6NO7P | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Chem__Eur__J_ - DOI: 10.19061/iochem-bd-6-70 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/195316
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