Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ieritano, Christian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-01-09T15:46:54Z | - |
| dc.date.available | 2023-01-09T15:46:54Z | - |
| dc.date.created | 2023-01-09T16:46:48.543+01:00 | - |
| dc.date.issued | 2023-01-09T16:46:48.543+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/254911 | - |
| dc.description | OptFreq | - |
| dc.publisher | Department of Chemistry, University of Waterloo | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Silver | - |
| dc.subject | Tautomerism | - |
| dc.title | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_trans_zwit | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-01-09T15:46:54Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.2 | en |
| cml.program.other | RELEASE | en |
| cml.basisset | def2-TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1340.97529189 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C21H29O5Ag | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Humulone_Neutralization_and_Tautomerization | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/254911
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