Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Yohei, Kametani | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-06-28T06:01:01Z | - |
| dc.date.available | 2023-06-28T06:01:01Z | - |
| dc.date.created | 2023-06-28T08:00:59.173+02:00 | - |
| dc.date.issued | 2023-06-28T08:00:59.173+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/304725 | - |
| dc.description | Transition state 1 in Path 2 | - |
| dc.publisher | Institute for Materials Chemistry and Engineering, Kyushu University | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Computational chemistry | - |
| dc.subject | Transition metals | - |
| dc.subject | Copper | - |
| dc.subject | Reduction | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Coordination modes | - |
| dc.subject | Denitrification | - |
| dc.subject | Nitrogen oxides | - |
| dc.title | TS1_N | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-06-28T06:01:01Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UB3LYP | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -4251.73929273 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C47H67CuN6O6 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Nitrite reduction by copper(II) complex - DOI: 10.19061/iochem-bd-6-255 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/304725
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