scholarly journals Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds

2019 ◽  
Vol 21 (35) ◽  
pp. 18799-18810 ◽  
Author(s):  
Sönke Oswald ◽  
Martin A. Suhm
Keyword(s):  
Experimental Data ◽  
Hydrogen Bonds ◽  
Quantum Chemistry ◽  
Harmonic Approximation ◽  
Data Set ◽  
Benchmark Data ◽  
Small Set ◽  
Soft Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Experimental data for hydrogen-bonded complexes between a small set of test molecules are converted into a benchmark set for quantum chemistry predictions in the convenient harmonic approximation.

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds

2016 ◽  
Vol 35 (11-12) ◽  
pp. 629-638 ◽  
Author(s):  
Marta Glavatskikh ◽  
Timur Madzhidov ◽  
Vitaly Solov'ev ◽  
Gilles Marcou ◽  
Dragos Horvath ◽  
...  
Keyword(s):  
Free Energy ◽  
Hydrogen Bonds ◽  
Predictive Models ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

2019 ◽  
Vol 21 (9) ◽  
pp. 4854-4870 ◽  
Author(s):  
Mariusz Radoń
Keyword(s):  
Experimental Data ◽  
Wave Function ◽  
Quantum Chemistry ◽  
Spin State ◽  
Iron Complexes ◽  
P Wave ◽  
Dft Methods ◽  
Benchmark Data

Wave function and DFT methods tested against quantitative, experimentally-derived benchmark data of relative spin-state energetics for iron complexes.

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