A comparison of quantum chemical models for calculating NMR shielding parameters in peptides: Mixed basis set and ONIOM methods combined with a complete basis set extrapolation

2006 ◽  
Vol 27 (7) ◽  
pp. 825-836 ◽  
Author(s):  
Seongho Moon ◽  
David A. Case
Keyword(s):  
Quantum Chemical ◽  
Basis Set ◽  
Chemical Models ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation ◽  
Quantum Chemical Models

scholarly journals Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

2021 ◽  
Author(s):  
Katarzyna Madajczyk ◽  
Piotr Zuchowski ◽  
Filip Brzęk ◽  
Łukasz Rajchel ◽  
Dariusz Kędziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Basis Set ◽  
Interaction Energies ◽  
Intermolecular Interaction Energy ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Basis Set Extrapolation

<div>We introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24x5 dataset. The dataset consists of high-spin dimers up to eleven atoms selected to assure diversity with respect to interactions types: dispersion, electrostatics and induction. The benchmark interaction energies are obtained at the restricted open-shell CCSD(T) level of theory with complete basis set extrapolation aug-cc-pVQZ--> aug-cc-pV5Z.</div>

scholarly journals Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

2008 ◽  
Vol 73 (10) ◽  
pp. 1261-1270 ◽  
Author(s):  
Jan Řezáč ◽  
Petr Jurečka ◽  
Kevin E. Riley ◽  
Jiří Černý ◽  
Haydee Valdes ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Molecular Clusters ◽  
Basis Set ◽  
Web Based ◽  
Molecular Systems ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

Our previous benchmark CCSD(T)/ complete basis set limit calculations were collected into a database named begdb - Benchmark Energy and Geometry DataBase. Web-based interface to this database was prepared and is available at www.begdb.com. Users can browse, search and plot the data online or download structures and energy tables.

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