Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pahima, Efrat | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-02-24T10:12:39Z | - |
| dc.date.available | 2019-02-24T10:12:39Z | - |
| dc.date.created | 2019-02-24T11:12:37.241+01:00 | - |
| dc.date.issued | 2019-02-24T11:12:37.241+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193056 | - |
| dc.description | Monoterpenes-46-G4 | - |
| dc.publisher | University of Basel | - |
| dc.publisher | Bar-Ilan University | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Monoterpenes-46-G4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-02-24T10:12:39Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.method | RCCSD | en |
| cml.method | RMP4SDTQ | en |
| cml.method | RMP2-Full | en |
| cml.method | RHF | en |
| cml.method | G4 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted Restricted Restricted Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -388.1055565 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H16 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 8 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | G4_Monoterpenes | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193056
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