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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rellán, Marcos | - |
| dc.date.accessioned | 2019-09-18T19:03:58Z | - |
| dc.date.available | 2023-01-16T12:20:09Z | - |
| dc.date.created | 2019-09-18T21:03:56.743+02:00 | - |
| dc.date.issued | 2019-09-18T21:03:56.743+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/21131 | - |
| dc.description | new | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /F2F_20th-September-2019_ETH/Ureas/Solution TS_methylation_NH | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-09-18T19:03:58Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1220.32009350 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C18H24N4O4 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Covestro - DOI: 10.19061/iochem-bd-1-135 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/21131
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