Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Pulgar Rubio, Antonio | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2023-01-19T09:42:52Z | - |
dc.date.available | 2023-01-19T09:42:52Z | - |
dc.date.created | 2023-01-19T10:42:51.42+01:00 | - |
dc.date.issued | 2023-01-19T10:42:51.42+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/267699 | - |
dc.description | ORCA wb97x-d3 def2-TZVPP single point calculation of fthalide CONF1 in octanol | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-202 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | fthalide_CONF1_octanol | - |
dc.type | dataset | - |
dc.date.updated | 2023-01-19T09:42:52Z | - |
cml.program.name | Orca | en |
cml.program.version | 5.0.2 | en |
cml.program.other | RELEASE | en |
cml.basisset | def2-TZVPP | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.charge | 0 | en |
cml.energy.value | -2297.40617423 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C8H2Cl4O2 | en |
cml.calculationtype | Single point | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | I_Fungicides - DOI: 10.19061/iochem-bd-6-202 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/267699