Document Type
Data
Funders
This work was supported by the Department of Energy, Office ofScience, Basic Energy Sciences grant No. DE-SC0019463.
Grant Number
DE-SC0019463
Description
Cartesian coordinates for optimized geometries and outputs for CASPT2 optimizations for the work presented in this publication.
Methodology
DFT and CASPT2
Publisher
University of South Dakota
File Format
.xyz, .out
Recommended Citation
Finney, Brian; Chowdhury, Sabyasachi Roy; Kirkvold, Clara; and Vlaisavljevich, Bess, "Supporting Computational Data for CASPT2 Molecular Geometries of Fe(II) Spin-Crossover Complexes" (2021). Data and Datasets. 2. https://red.library.usd.edu/data/2
README.txt (5 kB)