Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Deng, Chao | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2020-08-26T02:39:56Z | - |
| dc.date.available | 2020-08-26T02:39:56Z | - |
| dc.date.created | 2020-08-26T04:39:50.009+02:00 | - |
| dc.date.issued | 2020-08-26T04:39:50.009+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194798 | - |
| dc.description | TS | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-42 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Regioselectivity | - |
| dc.subject | Reaction mechanisms | - |
| dc.title | TS2f | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-08-26T02:39:56Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RM06 | en |
| cml.basisset | 6-31G** 6-31G* LANL2DZ GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1469.63448955 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C19H25NO3PRh | 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: | TS2f - DOI: 10.19061/iochem-bd-6-42 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194798
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