Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Artigas, Albert | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2023-08-02T13:33:48Z | - |
| dc.date.available | 2023-10-09T16:31:34Z | - |
| dc.date.created | 2023-08-02T13:33:47.382Z | - |
| dc.date.issued | 2023-08-02T13:33:47.382Z | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/4781 | - |
| dc.description | hbtp_ox_p_m_ts | - |
| dc.publisher | Aix Marseille University | - |
| dc.rights | CC BY 4.0 (c) UdG, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | hbtp_ox_p_m_ts | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-08-02T13:33:48Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RwB97XD | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1688.40662029 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C42H24O | 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: | hbtp_ox | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/4781
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