Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pulgar Rubio, Antonio | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-12-14T11:32:11Z | - |
| dc.date.available | 2022-12-14T11:32:11Z | - |
| dc.date.created | 2022-12-14T12:32:07.603+01:00 | - |
| dc.date.issued | 2022-12-14T12:32:07.603+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/252044 | - |
| dc.description | Gaussian set of calculations with B3LYP of pyributicarb CONF76 in octanol | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | pyributicarb_CONF76_octanol | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-12-14T11:32:10Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.method | TD-FC | en |
| cml.basisset | 6-311+G(D,P) 6-311+G(3DF,2P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1357.7268903 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C18H22N2O2S | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 5 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | G2-G4_Fungicide - DOI: 10.19061/iochem-bd-6-196 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/252044
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