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SM_opt1_M06-TZVP_SP.com | Download |
SM_opt1_TZVP_SP.com | Download |
SM_opt1_M06-TZVP_SP_2.com | Download |
SM_opt1_M06-TZVP_SP_3.com | Download |
SM_opt1_M06-TZVP_SP_4.com | Download |
SM_opt1_TZVP_SP_2.com | Download |
gaussian_SM_opt1_TZVP_SP.out | Download |
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SM_opt1.com | Download |
output.cml | Download |
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Petter, Dunås | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2020-02-17T09:44:42Z | - |
dc.date.available | 2020-02-17T09:47:13Z | - |
dc.date.created | 2020-02-17T10:44:25.652+01:00 | - |
dc.date.issued | 2020-02-17T10:44:25.652+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194185 | - |
dc.description | Starting material 2a | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | 2a | - |
dc.type | dataset | - |
dc.date.updated | 2020-02-17T09:44:41Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevB.01 | en |
cml.method | RB3LYP | en |
cml.basisset | GEN | en |
cml.spintype | Restricted | en |
cml.calculationtype | Single point Structure | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Palladium catalyzed stereospecific arylation of biocatalytically de-rived cyclic 1,3-dienes: Chirality transfer via a Heck-type mechanism. Supporting information. - DOI: 10.19061/iochem-bd-6-23 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194185