ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Survey of Carbon Dioxide Capture in Phosphonium-Based Ionic Liquids and End-Capped Polyethylene Glycol Using DETA (DETA = Diethylenetriamine) as a Model Absorbent
Journal: Ind. Eng. Chem. Res.
DOI: 10.1021/ie101734h
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pye, Cory | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-08T01:40:16Z | - |
| dc.date.available | 2024-07-08T01:40:16Z | - |
| dc.date.created | 2024-07-08T03:40:14.186045+02:00 | - |
| dc.date.issued | 2024-07-08T03:40:14.186045+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322346 | - |
| dc.description | DETA CO2 adduct, terminal nitrogen C1 #2 | - |
| dc.publisher | Saint Mary's University | - |
| dc.relation | Original title: Survey of Carbon Dioxide Capture in Phosphonium-Based Ionic Liquids and End-Capped Polyethylene Glycol Using DETA (DETA = Diethylenetriamine) as a Model Absorbent DOI: 10.1021/ie101734h Journal: Ind. Eng. Chem. Res. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-382 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/ie101734h | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /DETA_CO2_terminal DETA_CO2_terminal_C1_2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-08T01:40:16Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 03 | en |
| cml.program.other | AM64L-G03RevD.02 | en |
| cml.method | RHF | en |
| cml.method | RMP2-FC | en |
| cml.basisset | STO-3G 3-21G 6-31G(D) 6-31+G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -79.49715147 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C5H13N3O2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 12 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | DETA - DOI: 10.19061/iochem-bd-6-382 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322346
Item files in Browse 
HTML5 resume (see conditions inside)