ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | DeSnoo, William | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-07-05T21:14:54Z | - |
| dc.date.available | 2023-07-05T21:14:54Z | - |
| dc.date.created | 2023-07-05T23:14:52.079+02:00 | - |
| dc.date.issued | 2023-07-05T23:14:52.079+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/304904 | - |
| dc.description | I | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | University of California, Davis | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-262 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Organocatalysis | - |
| dc.title | I | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-07-05T21:14:54Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -7963.60704751 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C112H95F14N3O8P2S2 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | P07_List - DOI: 10.19061/iochem-bd-6-262 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/304904
Item files in Browse 
HTML5 resume (see conditions inside)