Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Borowski, Tomasz | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2023-12-12T18:10:51Z | - |
| dc.date.available | 2023-12-12T18:10:51Z | - |
| dc.date.created | 2023-12-12T19:10:49.231+01:00 | - |
| dc.date.issued | 2023-12-12T19:10:49.231+01:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/5104 | - |
| dc.description | transition state #1 - ring closing | - |
| dc.publisher | ICSC PAS | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-69 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TS1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-12T18:10:51Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | ONIOM | en |
| cml.method | B3LYP | en |
| cml.method | AMBER | en |
| cml.basisset | DUMMY MIXED | en |
| cml.multiplicity | 1 | en |
| cml.multiplicity | 5 | en |
| cml.multiplicity | 5 | en |
| cml.spintype | en | |
| cml.charge | -16 | en |
| cml.charge | -1 | en |
| cml.charge | -1 | en |
| cml.energy.value | -427.0197216 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C1388H3950Cl2Fe2N364O1342Na8S16 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | EctC_reaction - DOI: 10.19061/iochem-bd-4-69 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/5104
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