Title

Supporting Computational Data for CASPT2 Molecular Geometries of Fe(II) Spin-Crossover Complexes

Creators

Brian Finney, University of South Dakota
Sabyasachi Roy Chowdhury, University of South Dakota
Clara Kirkvold, University of South Dakota
Bess Vlaisavljevich, University of South DakotaFollow

Files

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