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Manuscript title: rNets: a standalone package to visualize reaction networks
DOI: 10.1039/D4DD00087K
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garay Ruiz, Diego | - |
| dc.date.accessioned | 2024-03-20T13:45:12Z | - |
| dc.date.available | 2024-06-23T07:41:37Z | - |
| dc.date.created | 2024-03-20T14:45:11.499191+01:00 | - |
| dc.date.issued | 2024-03-20T14:45:11.499191+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/67881 | - |
| dc.description | A_W_W,DRACO SP,B3LYP/cc-pVTZ | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.publisher | Colorado State University | - |
| dc.relation | Original title: rNets: a standalone package to visualize reaction networks DOI: 10.1039/D4DD00087K | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-308 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D4DD00087K | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | implicit solvation | - |
| dc.subject | imine condensation | - |
| dc.subject | microkinetics | - |
| dc.title | A_W_W | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-20T13:45:12Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | CC-PVTZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -498.6634214 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C7H10O3 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Imine condensation with DRACO solvent model - DOI: 10.19061/iochem-bd-1-308 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/67881
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