ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García-Padilla, Eduardo | |
| dc.date.accessioned | 2026-01-04T13:02:38Z | - |
| dc.date.available | 2026-07-07T13:47:25Z | - |
| dc.date.created | 2026-01-04T14:02:06.25378+01:00 | |
| dc.date.issued | 2026-01-04T14:02:06.25378+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/110039 | - |
| dc.description.abstract | pme3_NMR | |
| dc.publisher | Universitat Regensburg | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-411 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | pme3_NMR | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 09 | |
| cml.program.other | EM64L-G09RevD.01 | |
| cml.method | RB3LYP | |
| cml.method | RPBE1PBE | |
| cml.basisset | 6-31G(D) 6-31+G(D,P) GEN | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -460.8388768 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C3H9P | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 3 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | NMR_CoP8 - DOI: 10.19061/iochem-bd-1-411 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/110039
Item files in Browse 
HTML5 resume (see conditions inside)