ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Naeem, Muhammad Saad | |
| dc.date.accessioned | 2025-06-18T07:51:15Z | - |
| dc.date.available | 2025-06-18T09:50:59.130592+02:00 | |
| dc.date.available | 2025-06-18T07:51:15Z | - |
| dc.date.created | 2025-06-18T09:50:59.130592+02:00 | |
| dc.date.issued | 2025-06-18T09:50:59.130592+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/97922 | - |
| dc.description.abstract | inter_1- | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | inter_1- | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | AM64L-G16RevA.03 | |
| cml.method | RB3LYP | |
| cml.basisset | 6-31G(D) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -1 | |
| cml.energy.value | -265.442582410 | |
| cml.energy.units | Eh | |
| cml.formula.generic | CH3O3 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Light-Driven-Cascade-Hydrogen - DOI: 10.19061/iochem-bd-1-384 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/97922
Item files in Browse 
HTML5 resume (see conditions inside)