Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mukherjee, Madhubani | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-11-14T04:32:43Z | - |
| dc.date.available | 2019-11-14T04:32:43Z | - |
| dc.date.created | 2019-11-14T05:32:39.588+01:00 | - |
| dc.date.issued | 2019-11-14T05:32:39.588+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194150 | - |
| dc.description | inputs for 3 layer IP | - |
| dc.publisher | IIT Bombay | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-32 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Quantum Chemistry | - |
| dc.title | 3_layer_IP | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-11-14T04:32:43Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.0 | en |
| cml.program.other | CURRENT | en |
| cml.method | RHF | en |
| cml.method | HFFRAGMENTINTERACTION | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -18158.43963682 | en |
| cml.energy.units | Eh | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | zipped_input_3_layer_IP - DOI: 10.19061/iochem-bd-6-32 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194150
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