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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ieritano, Christian | |
| dc.date.accessioned | 2026-07-27T20:55:04Z | - |
| dc.date.available | 2026-07-27T20:54:52.05924Z | |
| dc.date.available | 2026-07-27T20:55:04Z | - |
| dc.date.created | 2026-07-27T20:54:52.05924Z | |
| dc.date.issued | 2026-07-27T20:54:52.05924Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/501291 | - |
| dc.description.abstract | Compound OptFreq w CHELPG charges and DLPNO-CCSDT SPE | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | Canadian Foundation for Innovation | |
| dc.description.sponsorship | University of Waterloo | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-689 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Benzylpyridinium | |
| dc.subject | Thermometer Ions | |
| dc.subject | Thermometer | |
| dc.subject | Benzhydrylpyridinium | |
| dc.title | Pyr | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.spintype | Restricted | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.charge | 0 | |
| cml.charge | 0 | |
| cml.energy.value | -248.46096347402212 | |
| cml.energy.value | -248.46096074396075 | |
| cml.energy.value | -246.78504899617161 | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.formula.generic | C5H5N | |
| cml.formula.generic | C5H5N | |
| cml.formula.generic | C5H5N | |
| cml.calculationtype | Geometry optimization | |
| cml.calculationtype | Single point Minimum | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 3 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Benzhydrylpyridinium_thermometer_ions - DOI: 10.19061/iochem-bd-6-689 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/501291
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