ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Bond dissociation energies, ionization potentials, and electron, proton, and hydride affinities of C1 hydrocarbon ions
Journal: J. Phys. Chem. A
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mulks, Florian | |
| dc.date.accessioned | 2025-07-15T17:52:55Z | - |
| dc.date.available | 2025-10-14T08:22:13Z | - |
| dc.date.created | 2025-07-15T19:46:45.001477+02:00 | |
| dc.date.issued | 2025-07-15T19:46:45.001477+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/471698 | - |
| dc.description.abstract | geometry_CH_MP2_def2-SVP/sp | |
| dc.publisher | Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, 52074 Aachen, Germany | |
| dc.relation | Original title: Bond dissociation energies, ionization potentials, and electron, proton, and hydride affinities of C1 hydrocarbon ions DOI: 10.1021/acs.jpca.5c03502 Journal: J. Phys. Chem. A | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-556 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jpca.5c03502 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Methane | |
| dc.subject | Hydrocarbon | |
| dc.subject | Hydride affinities | |
| dc.subject | CCSD(T) | |
| dc.subject | Gas phase | |
| dc.subject | Electron affinities | |
| dc.subject | Bond dissociation energies | |
| dc.subject | Proton affinities | |
| dc.subject | Ionization potentials | |
| dc.subject | C1 | |
| dc.title | geometry_CH_MP2_def2-SVP_sp | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 5.0.4 | |
| cml.program.other | RELEASE | |
| cml.method | CCSD(T) | |
| cml.basisset | aug-cc-pVQZ | |
| cml.basisset | def2-TZVP/C | |
| cml.basisset | def2/J | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -38.28393971 | |
| cml.energy.units | Eh | |
| cml.formula.generic | CH | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | C1_hydrocarbon_ions - DOI: 10.19061/iochem-bd-6-556 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/471698
Item files in Browse 
HTML5 resume (see conditions inside)