Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Sanchez-Gonzalez, Angel | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-01-13T12:13:13Z | - |
dc.date.available | 2022-04-07T16:26:50Z | - |
dc.date.created | 2021-01-13T13:13:10.734+01:00 | - |
dc.date.issued | 2021-01-13T13:13:10.734+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195264 | - |
dc.description | Hydrolysis, Products with 4 extra water molecules | - |
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 | /W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-Products | - |
dc.type | dataset | - |
dc.date.updated | 2021-01-13T12:13:12Z | - |
cml.program.name | ADF | en |
cml.program.version | 2019 | en |
cml.method | BP86 | en |
cml.basisset | TZP | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.charge | -2 | en |
cml.energy.value | -11.02800406 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C6H18NO19PW2 | 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/100/195264