Code snippets
Referenced by:
Manuscript title: New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garay Ruiz, Diego | - |
| dc.date.accessioned | 2021-12-01T14:56:32Z | - |
| dc.date.available | 2021-12-14T20:17:07Z | - |
| dc.date.created | 2021-12-01T15:56:30.657+01:00 | - |
| dc.date.issued | 2021-12-01T15:56:30.657+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/34991 | - |
| dc.description | TS55, AutoMeKin | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.publisher | Universidad de Santiago de Compostela | - |
| dc.relation | Original title: New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited DOI: 10.1021/acsphyschemau.1c00051 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-223 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acsphyschemau.1c00051 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | astrochemistry | - |
| dc.subject | automated mechanism discovery | - |
| dc.subject | indole | - |
| dc.subject | pyrolysis | - |
| dc.title | TS55 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-12-01T14:56:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RM062X | en |
| cml.method | RCCSD | en |
| cml.basisset | GEN AUG-CC-PVTZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -363.0335604 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H7N | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 3 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Unimolecular indole decomposition - DOI: 10.19061/iochem-bd-1-223 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/34991
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