ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Wang-Yeuk, Kong | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-04-30T17:22:41Z | - |
| dc.date.available | 2024-04-30T17:22:41Z | - |
| dc.date.created | 2024-04-30T19:22:38.947+02:00 | - |
| dc.date.issued | 2024-04-30T19:22:38.947+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320282 | - |
| dc.description | TS1_prime | - |
| dc.publisher | University of California, Davis | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-358 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TS1_prime | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-30T17:22:41Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RM062X | en |
| cml.basisset | 6-311G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -920.688601884 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C14H19O5 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Dyotropic_Rearrangement_Dioxabicyclo_4_2_1_nonanone - DOI: 10.19061/iochem-bd-6-358 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320282
Item files in Browse 
HTML5 resume (see conditions inside)