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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Andrew, Wang | - |
| dc.date.accessioned | 2025-08-07T09:51:07Z | - |
| dc.date.available | 2025-08-07T09:51:07Z | - |
| dc.date.created | 2025-08-07T05:51:06.147561-04:00 | - |
| dc.date.issued | 2025-08-07T05:51:06.147561-04:00 | - |
| dc.identifier.uri | https://iochem-bd.matter.toronto.edu/browse/handle/100/5846 | - |
| dc.description | ea-20250717-6obk1_NH3 | - |
| dc.publisher | Matter Lab | - |
| dc.rights | CC BY 4.0 (c) Matter Lab, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | ea_20250717_6obk1_NH3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-08-07T09:51:07Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 6.0.1 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -56.47304535618169 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H3N | 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: | test | |
Please use this identifier to cite or link to this item:
https://iochem-bd.matter.toronto.edu/browse/handle/100/5846
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