ioChem-BD Browse module - Item page
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Guo, Wentao | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2023-08-12T05:00:13Z | - |
dc.date.available | 2024-01-19T00:19:13Z | - |
dc.date.created | 2023-08-12T07:00:11.829+02:00 | - |
dc.date.issued | 2023-08-12T07:00:11.829+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/305520 | - |
dc.description | - | |
dc.publisher | Barcelona Supercomputing Center | - |
dc.publisher | University of California, Davis | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-275 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Cycloaddition | - |
dc.subject | Cycloaddition | - |
dc.title | /3b_tBu 4b_endo | - |
dc.type | dataset | - |
dc.date.updated | 2023-08-12T05:00:13Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevC.01 | en |
cml.method | RM062X | en |
cml.basisset | 6-31G(D) | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.charge | 0 | en |
cml.energy.value | -1711.77831568 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C26H36N2O4Si | 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: | Amide_5+2 - DOI: 10.19061/iochem-bd-6-275 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/305520