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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bro-Jørgensen, William | - |
| dc.date.accessioned | 2023-01-17T20:19:32Z | - |
| dc.date.available | 2023-01-17T20:19:32Z | - |
| dc.date.created | 2023-01-17T20:19:30.885Z | - |
| dc.date.issued | 2023-01-17T20:19:30.885Z | - |
| dc.identifier.uri | https://os170.hpc.ku.dk/browse/handle/100/53 | - |
| dc.description | Optimized structure of 1,7-diaminoheptane | - |
| dc.publisher | University of Copenhagen | - |
| dc.rights | CC BY 4.0 (c) University of Copenhagen, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | heptane | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-01-17T20:19:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RPBEPBE | en |
| cml.basisset | 6-311G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -386.653587654 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C7H18N2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | current_density_mo | |
Please use this identifier to cite or link to this item:
https://iochembd.chem.ku.dk/browse/handle/100/53
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