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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lang, Zhongling | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2020-08-18T05:40:21Z | - |
| dc.date.available | 2020-08-18T05:40:21Z | - |
| dc.date.created | 2020-08-18T07:40:19.393+02:00 | - |
| dc.date.issued | 2020-08-18T07:40:19.393+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194777 | - |
| dc.description | protonation | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-41 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | SiW11Ni-NH4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-08-18T05:40:21Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UPBE1PBE | en |
| cml.basisset | 6-31G(D,P) LANL2DZ GEN | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -5 | en |
| cml.energy.value | -4272.12318732 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H6NNiO40SiW11 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | NOER - DOI: 10.19061/iochem-bd-6-41 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194777
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