ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Cao, Yumeng | |
| dc.date.accessioned | 2025-12-17T06:57:56Z | - |
| dc.date.available | 2025-12-17T07:57:43.022413+01:00 | |
| dc.date.available | 2025-12-17T06:57:56Z | - |
| dc.date.created | 2025-12-17T07:57:43.022413+01:00 | |
| dc.date.issued | 2025-12-17T07:57:43.022413+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/480590 | - |
| dc.description.abstract | Optimized structure for TS1 | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-610 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /methoxy_radical_isomerization TS1 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | UB3LYP | |
| cml.basisset | 6-31G(D,P) | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -114.998121870 | |
| cml.energy.units | Eh | |
| cml.formula.generic | CH3O | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | PCA_PES_method - DOI: 10.19061/iochem-bd-6-610 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/480590
Item files in Browse 
HTML5 resume (see conditions inside)