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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Tantillo, Dean | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-12-01T19:25:06Z | - |
| dc.date.available | 2022-12-01T19:25:06Z | - |
| dc.date.created | 2022-12-01T20:25:03.967+01:00 | - |
| dc.date.issued | 2022-12-01T20:25:03.967+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/252003 | - |
| dc.description | TS for B to H in Fig 5 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-195 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | BHts_PrePrePreamrynCat12MeShiftTSsecond_log | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-12-01T19:25:06Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RmPW1PW91 | en |
| cml.basisset | 6-31+G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -1248.69388512 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C30H51O | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Neo-functionalized_quinoa_2,3-oxidosqualene_cyclases - DOI: 10.19061/iochem-bd-6-195 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/252003
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