Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ieritano, Christian | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-05-05T13:00:07Z | - |
dc.date.available | 2021-05-05T13:00:07Z | - |
dc.date.created | 2021-05-05T15:00:03.841+02:00 | - |
dc.date.issued | 2021-05-05T15:00:03.841+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197775 | - |
dc.description | OiPr Fine PES Scan | - |
dc.publisher | Centre for Eye and Vision Research, Hong Kong Science Park, New Territories, 999077, Hong Kong. | - |
dc.publisher | Watermine Innovation, Waterloo, Ontario, N0B 2T0, Canada. | - |
dc.publisher | Department of Chemistry, University of Waterloo, 200 University Avenue West, Waterloo, Ontario, N2L 3G1, Canada. | - |
dc.publisher | Waterloo Institute for Nanotechnology, University of Waterloo, 200 University Avenue West, Waterloo, Ontario, N2L 3G1, Canada. | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-88 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Density functional calculations | - |
dc.subject | benzylium | - |
dc.subject | Elimination reaction | - |
dc.subject | Thermometer ions | - |
dc.subject | benzylpyridinium | - |
dc.title | /Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_Scan | - |
dc.type | dataset | - |
dc.date.updated | 2021-05-05T13:00:07Z | - |
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 | -463.78469827 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C10H13O | en |
cml.calculationtype | Geometry optimization | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | 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/100/197775