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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Escayola, Silvia | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2023-02-14T20:06:24Z | - |
| dc.date.available | 2023-02-14T20:06:24Z | - |
| dc.date.created | 2023-02-14T21:06:22.881+01:00 | - |
| dc.date.issued | 2023-02-14T21:06:22.881+01:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/4289 | - |
| dc.description | single point calculation of l95 at B3LYP-GD3BJ/6-311++G(d,p)∼LanL2DZ level of theory | - |
| dc.publisher | UdG | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-54 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | B3LYP_complex_l95 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-02-14T20:06:24Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | LANL2DZ 6-311++G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2356.6989743 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C28H20HgN8S2 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Mercury_chelate_complexes - DOI: 10.19061/iochem-bd-4-54 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/4289
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