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 | 2025-01-26T07:36:27Z | - |
| dc.date.available | 2025-01-26T07:36:27Z | - |
| dc.date.created | 2025-01-26T02:36:26.58934-05:00 | - |
| dc.date.issued | 2025-01-26T02:36:26.58934-05:00 | - |
| dc.identifier.uri | https://iochem-bd.matter.toronto.edu/browse/handle/100/2631 | - |
| dc.description | unlig-pdoh2-27-ts-int6t-int7t-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 | /unlig-pdoh2/unlig-pdoh2-27-ts-int6t-int7t/unlig-pdoh2-27-ts-int6t-int7t-opt unlig-pdoh2-27-ts-int6t-int7t-opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-26T07:36:27Z | - |
| 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 | -1477.35565321 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H22B2O7Pd | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | 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/100/2631
Item files in Browse 
HTML5 resume (see conditions inside)