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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Matsutani, Satoshi | |
| dc.date.accessioned | 2026-03-06T05:18:22Z | - |
| dc.date.available | 2026-07-30T02:55:38Z | - |
| dc.date.created | 2026-03-06T05:17:45.847983Z | |
| dc.date.issued | 2026-03-06T05:17:45.847983Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/489185 | - |
| dc.description.abstract | TS log file | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | Hokkaido University | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-639 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | aldol_neutral_second_TS121 | |
| dc.type | dataset | |
| cml.program.name | GRRM | |
| cml.program.version | 23 | |
| cml.method | wB97XD | |
| cml.basisset | def2svpp | |
| cml.charge | 0 | |
| cml.energy.value | -739.268113045345 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C15H30O2 | |
| cml.calculationtype | Saddle | |
| cml.hasvibrationalfrequencies | true | |
| Appears in Collections: | TStrail_TSlog_Files - DOI: 10.19061/iochem-bd-6-639 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/489185
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