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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Potluri, Abhay | |
| dc.date.accessioned | 2025-10-03T00:26:53Z | - |
| dc.date.available | 2025-10-03T02:25:34.760956+02:00 | |
| dc.date.available | 2025-10-03T00:26:53Z | - |
| dc.date.created | 2025-10-03T02:25:34.760956+02:00 | |
| dc.date.issued | 2025-10-03T02:25:34.760956+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479169 | - |
| dc.description.abstract | opt/freq calculation for intermediate after IRC | |
| dc.publisher | University of California, Davis | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-588 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Monocationic_Conf1_NoSulfurBridge_1Br_TS1_IRC_IntA | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RM062X | |
| cml.basisset | 6-311+G(D,P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -3508.21388901 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C18H15BrN3O | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Aleutianamine_Investigation - DOI: 10.19061/iochem-bd-6-588 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/479169
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