HeH+ under Spatial Confinement
Abstract
:1. Introduction
2. Methodology
3. Results and Discussion
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Basis Set | Bond Length [au] | Error [%] |
---|---|---|
aug-cc-pVDZ | 1.486696 | 1.600 |
aug-cc-pVTZ | 1.466689 | 0.233 |
aug-cc-pVQZ | 1.464062 | 0.053 |
aug-cc-pV5Z | 1.463513 | 0.016 |
aug-cc-pV6Z | 1.463369 | 0.006 |
d-aug-cc-pVDZ | 1.486466 | 1.584 |
d-aug-cc-pVTZ | 1.466693 | 0.233 |
d-aug-cc-pVQZ | 1.464062 | 0.053 |
d-aug-cc-pV5Z | 1.463512 | 0.016 |
d-aug-cc-pV6Z | 1.463377 | 0.006 |
t-aug-cc-pVDZ | 1.486432 | 1.582 |
t-aug-cc-pVTZ | 1.466704 | 0.234 |
t-aug-cc-pVQZ | 1.464068 | 0.054 |
t-aug-cc-pV5Z | 1.463509 | 0.015 |
t-aug-cc-pV6Z | 1.463358 | 0.005 |
q-aug-cc-pVDZ | 1.486418 | 1.581 |
q-aug-cc-pVTZ | 1.466706 | 0.234 |
q-aug-cc-pVQZ | 1.464068 | 0.054 |
q-aug-cc-pV5Z | 1.463512 | 0.016 |
5-aug-cc-pVDZ | 1.486415 | 1.581 |
5-aug-cc-pVTZ | 1.466706 | 0.234 |
5-aug-cc-pVQZ | 1.464068 | 0.054 |
Bond Length | |||||
---|---|---|---|---|---|
0.00 | 1.463369 | 0.487606 | 1.54943 | 1.79 | 11.9 |
0.02 | 1.463145 | 0.487584 | 1.54874 | 1.79 | 12.0 |
0.04 | 1.462483 | 0.487519 | 1.54669 | 1.78 | 11.9 |
0.06 | 1.461369 | 0.487411 | 1.54328 | 1.77 | 11.8 |
0.08 | 1.459846 | 0.487260 | 1.53859 | 1.76 | 11.9 |
0.10 | 1.457895 | 0.487067 | 1.53266 | 1.75 | 11.6 |
0.20 | 1.442737 | 0.485523 | 1.48709 | 1.63 | 10.3 |
0.30 | 1.420718 | 0.483147 | 1.42306 | 1.48 | 8.9 |
0.40 | 1.394746 | 0.480146 | 1.35040 | 1.32 | 7.5 |
0.50 | 1.367002 | 0.476706 | 1.27587 | 1.17 | 6.4 |
0.60 | 1.338911 | 0.472980 | 1.20339 | 1.03 | 5.2 |
0.70 | 1.311323 | 0.469080 | 1.13495 | 0.91 | 4.3 |
0.80 | 1.284713 | 0.465084 | 1.07136 | 0.81 | 3.7 |
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Chołuj, M.; Lipkowski, P.; Bartkowiak, W. HeH+ under Spatial Confinement. Molecules 2022, 27, 8997. https://doi.org/10.3390/molecules27248997
Chołuj M, Lipkowski P, Bartkowiak W. HeH+ under Spatial Confinement. Molecules. 2022; 27(24):8997. https://doi.org/10.3390/molecules27248997
Chicago/Turabian StyleChołuj, Marta, Paweł Lipkowski, and Wojciech Bartkowiak. 2022. "HeH+ under Spatial Confinement" Molecules 27, no. 24: 8997. https://doi.org/10.3390/molecules27248997
APA StyleChołuj, M., Lipkowski, P., & Bartkowiak, W. (2022). HeH+ under Spatial Confinement. Molecules, 27(24), 8997. https://doi.org/10.3390/molecules27248997