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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 | 2021-05-07T12:53:53Z | - |
| dc.date.available | 2021-05-07T12:53:53Z | - |
| dc.date.created | 2021-05-07T14:53:48.118+02:00 | - |
| dc.date.issued | 2021-05-07T14:53:48.118+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197852 | - |
| dc.description | NBO output and fchk files are in the "additional files" in the download section due to file recognition issues. Output file in main entry is just a placeholder for the transition state. | - |
| dc.publisher | Watermine Innovation | - |
| dc.publisher | Department of Chemistry, University of Waterloo | - |
| dc.publisher | Waterloo Institute for Nanotechnology, University of Waterloo | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | syn periplanar elimination | - |
| dc.subject | DFT | - |
| dc.subject | Elimination reaction | - |
| dc.subject | Benzylium | - |
| dc.subject | 4-membered transition state | - |
| dc.subject | DLPNO-CCSDT | - |
| dc.subject | Benzylpyridinium | - |
| dc.title | /NBO pOiPr_Ei_TS_NBO | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-05-07T12:53:53Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | DEF2TZVPP | en |
| cml.spintype | Restricted | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 2 | 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/100/197852
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