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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Soysal, Esra Nur | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-07-15T00:49:57Z | - |
| dc.date.available | 2022-08-08T21:57:44Z | - |
| dc.date.created | 2022-07-15T02:49:55.051+02:00 | - |
| dc.date.issued | 2022-07-15T02:49:55.051+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216494 | - |
| dc.description | Output file of TS2 | - |
| dc.publisher | Bogazici University | - |
| dc.publisher | University of California-Davis | - |
| dc.publisher | Gebze Technical University | - |
| dc.publisher | University of Edinburgh | - |
| dc.publisher | Univesité de Lorraine | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Water/mPW1PW91_6-31+G(d,p) TS2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-07-15T00:49:57Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RmPW1PW91 | en |
| cml.basisset | 6-31+G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -1264.56644473 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C22H27N2O4 | 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: | Article | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216494
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