Published January 28, 2023
| Version v1
Dataset
Open
Supporting information for First-row transition metalloporphenes, metallic conductors or not?
- 1. Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102A, 10000 Zagreb, Croatia.
- 2. Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, UK.
- 3. Department of Chemistry and Biochemistry, University of Colorado, 80309-0215 Boulder, CO, United States ; Institute of Organic Chemistry and Biochemistry of the CAS, Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
- 4. Institute of Organic Chemistry and Biochemistry of the CAS, Flemingovo nám. 2, 16610 Prague 6, Czech Republic ; Department of Chemistry, University of Oxford, Chemistry Research Laboratory, Oxford OX1 3TA, UK.
Description
Supporting information for First-row transition metalloporphenes, metallic conductors or not?
POSCAR, vasprun.xml, and INCAR files
Notes
This work was supported by the US National Science Foundation (grant CHE 1900226), the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences (RVO: 61388963) and the Czech Science Foundation (grant 20-03691X). IR acknowledges support by the UKRI Horizon Europe Guarantee MSCA Postdoctoral Fellowship ELDELPATH (EP/X030075/1)
Computational resources were provided by the Ministry of Education, Youth and Sports of the Czech Republic through e INFRA CZ (ID:90140). This work used the Cirrus UK National Tier-2 HPC Service at EPCC (http://www.cirrus.ac.uk) funded by the University of Edinburgh and EPSRC (EP/P020267/1). Resources were also provided by the Computational Centre of the Department of Chemistry, University of Zagreb, Faculty of Science, funded by the European Regional Development Fund (infrastructural project CIuK, grant number KK.01.1.1.02.0016).
Files
vasprun_Co2_D2h_1.xml
Files
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