Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations
Author:
Affiliation:
1. Department of Chemistry, Columbia University, New York, New York 10027, United States
2. Schrödinger, Inc., New York, New York 10036, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00875
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1. Challenges for Density Functional Theory
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