Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ieritano, Christian | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-05-05T13:07:48Z | - |
dc.date.available | 2021-05-05T13:07:48Z | - |
dc.date.created | 2021-05-05T15:07:45.328+02:00 | - |
dc.date.issued | 2021-05-05T15:07:45.328+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197782 | - |
dc.description | Transition state and NEB minimum energy pathway for the intramolecular elimination occurring in the 4-ethoxybenzylium 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-ethoxybenzylium_Intramolecular_Elimination_TS | - |
dc.type | dataset | - |
dc.date.updated | 2021-05-05T13:07:48Z | - |
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 | -424.47609786 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C9H11O | en |
cml.calculationtype | Single point | 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/100/197782