Photoinduced enhancement of chemical shift sensitivity to local vibrations [Dataset]
This dataset contains raw output files. The structure and variable naming conventions within these files are governed by the OpenMolcas v24.02 and SHARC 3.0 output specifications. Key variables (such as energy gradients, transition moments, and populations) are identified using the standard internal...
| Authors: | , , , |
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| Format: | conjunto de datos |
| Status: | Versión enviada para evaluación y publicación |
| Publication Date: | 2026 |
| Country: | España |
| Institution: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repository: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:dnet:digitalcsic_::7b1be559f4c6e79f56f0146eea66f1ec |
| Online Access: | http://hdl.handle.net/10261/431087 |
| Access Level: | Open access |
| Keyword: | Time-resolved X-ray photoelectron spectroscopy (tr-XPS) Free-electron lasers Chemical shifts Ultrafast dynamics Conical intersections Vibrational relaxation Charge redistribution Fluoropyridine Core-level spectroscopy Nonadiabatic dynamics |
| Summary: | This dataset contains raw output files. The structure and variable naming conventions within these files are governed by the OpenMolcas v24.02 and SHARC 3.0 output specifications. Key variables (such as energy gradients, transition moments, and populations) are identified using the standard internal labels of these packages. |
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