Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order-Reference-Cited by-同舟云学术

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Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order

Published:2024-08-31 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mendolicchio Marco¹^ORCID,Barone Vincenzo²^ORCID

Affiliation:

1. Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

2. INSTM, Via Giuseppe Giusti 9, I-50121 Firenze, Italy

Funder

Gaussian

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00857

Reference158 articles.

1. A computational chemist's guide to accurate thermochemistry for organic molecules

2. Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

3. Experimental, semi-experimental andab initioequilibrium structures

4. Accurate Equilibrium Structures Obtained from Gas-Phase Electron Diffraction Data: Sodium Chloride

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