ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kojasoy, Volga | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-06-13T23:03:08Z | - |
| dc.date.available | 2024-09-18T17:39:57Z | - |
| dc.date.created | 2024-06-14T01:03:06.26997+02:00 | - |
| dc.date.issued | 2024-06-14T01:03:06.26997+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/321470 | - |
| dc.description | 1_A_prime_water | - |
| dc.publisher | MIT | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-370 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 1_A_prime_water | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-13T23:03:08Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RM062X | en |
| cml.basisset | 6-31+G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.energy.value | -1025.67666982 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H13N2O6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ancient_Collagen - DOI: 10.19061/iochem-bd-6-370 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/321470
Item files in Browse 
HTML5 resume (see conditions inside)