ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ser, Cher Tian | - |
| dc.date.accessioned | 2025-01-26T09:30:32Z | - |
| dc.date.available | 2025-01-26T09:30:32Z | - |
| dc.date.created | 2025-01-26T04:30:30.702234-05:00 | - |
| dc.date.issued | 2025-01-26T04:30:30.702234-05:00 | - |
| dc.identifier.uri | https://iochem-bd.matter.toronto.edu/browse/handle/100/4735 | - |
| dc.description | 3f-pcy2tbu-20-ts-t3-t4-opt | - |
| dc.publisher | Matter Lab | - |
| dc.rights | CC BY 4.0 (c) Matter Lab, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /3f-pcy2tbu/3f-pcy2tbu-20-ts-t3-t4/3f-pcy2tbu-20-ts-t3-t4-opt 3f-pcy2tbu-20-ts-t3-t4-opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-26T09:30:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBEPBE | en |
| cml.basisset | DEF2SVP DEF2SVP/W06 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1632.67729862 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C26H41O2PPd | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 4 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Pd-catalyzed_Protodeboronation_ChemRxiv_v2 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.matter.toronto.edu/browse/handle/100/4735
Item files in Browse 
HTML5 resume (see conditions inside)