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Manuscript title: Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
Journal: PCCP
DOI: 10.1039/C9CP00105K
Metadata:
| Title: | /fe_tacn2 w6_quint_bp_d3_tzvp_water_opt |
| Authors: | Mariusz, Radon |
| Keywords: | spin-state energetics Spin crossover |
| Issue Date: | 1-Feb-2019 |
| Publisher: | Jagiellonian University, Faculty of Chemistry |
| Description: | Model with 6 explicit waters, quintet state, optimized in COSMO water |
| URI: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/25 |
| Appears in Collections: | benchmark2019 |
Please use this identifier to cite or link to this item:
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/25
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