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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ieritano, Christian | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-05-05T13:07:44Z | - |
| dc.date.available | 2021-05-05T13:07:44Z | - |
| dc.date.created | 2021-05-05T15:07:40.82+02:00 | - |
| dc.date.issued | 2021-05-05T15:07:40.82+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197781 | - |
| dc.description | Transition state and NEB minimum energy pathway for the intramolecular elimination occurring in the 4-isopropoxybenzylium ion | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Proton_Transfer_Transition_States/DFT 4-isopropoxybenzylium_Ei_TS | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-05-05T13:07:43Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.2.1 | en |
| cml.program.other | RELEASE | en |
| cml.basisset | def2-TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -463.81761230 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H13O | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Benzylpyridinium_Thermometer_Ion_Fragmentation - DOI: 10.19061/iochem-bd-6-88 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/197781
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