Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Blancafort, Lluís | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2023-01-07T10:49:21Z | - |
| dc.date.available | 2023-01-07T10:54:49Z | - |
| dc.date.created | 2023-01-07T11:49:19.87+01:00 | - |
| dc.date.issued | 2023-01-07T11:49:19.87+01:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/4148 | - |
| dc.description | SQ-Me, D0 Min for comproportionation, ACN, M06-2X/6-311g(d,p), -1324.576329 | - |
| dc.publisher | UdG | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-49 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Redox chemistry | - |
| dc.subject | Photophysics | - |
| dc.subject | Melanin | - |
| dc.title | /ACN-M06-2X_6-311g(d,p) SQ-Me_D0_Min | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-01-07T10:49:21Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UM062X | en |
| cml.basisset | 6-311G(D,P) | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1324.57632863 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C29H24NO2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | protected_IQ-Me_general_paper - DOI: 10.19061/iochem-bd-4-49 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/4148
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