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Manuscript title: UVPD spectroscopy of differential mobility-selected prototropic isomers of protonated adenine
Journal: PCCP
DOI: 10.1039/D1CP02688G
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Haack, Alexander | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-06-14T19:22:45Z | - |
| dc.date.available | 2021-06-14T19:22:45Z | - |
| dc.date.created | 2021-06-14T21:22:42.947+02:00 | - |
| dc.date.issued | 2021-06-14T21:22:42.947+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197997 | - |
| dc.description | Opt+Freq+SPE of 94 fragment (derived from A1 or A4) | - |
| dc.publisher | University of Waterloo, ON, Canada | - |
| dc.relation | Original title: UVPD spectroscopy of differential mobility-selected prototropic isomers of protonated adenine DOI: 10.1039/D1CP02688G Journal: PCCP | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-93 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D1CP02688G | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Fragments 94_fragment | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-06-14T19:22:45Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.method | RCCSD | en |
| cml.basisset | 6-311++G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -318.0228726 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C4H4N3 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 3 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | protonated_adenine_fragmentation - DOI: 10.19061/iochem-bd-6-93 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/197997
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