Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mayer, Péter | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-09-18T16:26:02Z | - |
| dc.date.available | 2023-09-18T16:26:02Z | - |
| dc.date.created | 2023-09-18T18:26:00.389+02:00 | - |
| dc.date.issued | 2023-09-18T18:26:00.389+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/308517 | - |
| dc.description | td-cam-b3lyp/6-311+g(d,p)//cam-b3lyp/6-311+g(d,p) | - |
| dc.publisher | MTA TTK Lendület Functional Organic Materials Research Group, Institute of Organic Chemistry, Research Centre for Natural Sciences | - |
| dc.publisher | Kormányzati Informatikai Fejlesztési Ügynökség | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-284 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /method_selection/UVVis azapent_cam_uv_dichloromethane | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-09-18T16:26:02Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | RCAM-B3LYP | en |
| cml.method | TD-FC | en |
| cml.basisset | 6-311+G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -592.2510042 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C11H15N3 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Revisiting Hafner’s Azapentalenes - DOI: 10.19061/iochem-bd-6-284 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/308517
Item files in Browse 
HTML5 resume (see conditions inside)