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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Houk, Kendall N | |
| dc.contributor.author | Wang, Zuwei | |
| dc.contributor.author | Shao, Huiling | |
| dc.contributor.author | Wong, Audrey | |
| dc.contributor.author | Garg, Neil K | |
| dc.date.accessioned | 2026-06-23T02:23:35Z | - |
| dc.date.available | 2026-06-23T03:28:06Z | - |
| dc.date.created | 2026-06-23T02:23:31.319725Z | |
| dc.date.issued | 2026-06-23T02:23:31.319725Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/499628 | - |
| dc.description.abstract | cyclohexadiene-O-2 | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | Department of Chemistry and Biochemistry, University of California, Los Angeles | |
| dc.description.sponsorship | School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University | |
| dc.description.sponsorship | National Science Foundation | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-673 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Gaussian_output_files/diradicaloids/Opt cyclohexadiene-O-2 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | wb97xd | |
| cml.basisset | DEF2SVP | |
| cml.multiplicity | 1 | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -268.955698903 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C5H6O | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | BCB_project - DOI: 10.19061/iochem-bd-6-673 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/499628
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