Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Blancafort, Lluís | - |
dc.coverage.spatial | ES Girona | - |
dc.date.accessioned | 2023-01-07T10:49:30Z | - |
dc.date.available | 2023-01-07T10:54:48Z | - |
dc.date.created | 2023-01-07T11:49:28.7+01:00 | - |
dc.date.issued | 2023-01-07T11:49:28.7+01:00 | - |
dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/4151 | - |
dc.description | IQ-Me anion, D0 Min, vac for redox, PBE0/6-311g(d,p), -1322.970657 | - |
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 | /vac-PBE_6-311g(d,p) IQ-Me_anion_D0_Min | - |
dc.type | dataset | - |
dc.date.updated | 2023-01-07T10:49:30Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevA.03 | en |
cml.method | UPBE1PBE | en |
cml.basisset | 6-311G(D,P) | en |
cml.multiplicity | 2 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | -1 | en |
cml.energy.value | -1322.97065748 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C29H23NO2 | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | false | 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/100/4151