Natural Bond Orbitals and the Nature of the Hydrogen Bond.
1
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, U.K.
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Publication type: Journal Article
Publication date: 2017-02-10
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
28151685
Physical and Theoretical Chemistry
Abstract
The charge-transfer component of the energy of interaction between molecules has been a controversial issue for many years. In particular, the values reported from the use of the natural bond orbital analysis of Weinhold and his co-workers are several times larger than those obtained by other methods. I argue that these values are heavily contaminated with basis-set superposition error and are meaningless in the context of intermolecular interactions.
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162
Total citations:
162
Citations from 2025:
14
(8.64%)
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GOST
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Stone A. J. Natural Bond Orbitals and the Nature of the Hydrogen Bond. // Journal of Physical Chemistry A. 2017. Vol. 121. No. 7. pp. 1531-1534.
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Stone A. J. Natural Bond Orbitals and the Nature of the Hydrogen Bond. // Journal of Physical Chemistry A. 2017. Vol. 121. No. 7. pp. 1531-1534.
Cite this
RIS
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TY - JOUR
DO - 10.1021/acs.jpca.6b12930
UR - https://doi.org/10.1021/acs.jpca.6b12930
TI - Natural Bond Orbitals and the Nature of the Hydrogen Bond.
T2 - Journal of Physical Chemistry A
AU - Stone, Anthony J
PY - 2017
DA - 2017/02/10
PB - American Chemical Society (ACS)
SP - 1531-1534
IS - 7
VL - 121
PMID - 28151685
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex (up to 50 authors)
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@article{2017_Stone,
author = {Anthony J Stone},
title = {Natural Bond Orbitals and the Nature of the Hydrogen Bond.},
journal = {Journal of Physical Chemistry A},
year = {2017},
volume = {121},
publisher = {American Chemical Society (ACS)},
month = {feb},
url = {https://doi.org/10.1021/acs.jpca.6b12930},
number = {7},
pages = {1531--1534},
doi = {10.1021/acs.jpca.6b12930}
}
Cite this
MLA
Copy
Stone, Anthony J.. “Natural Bond Orbitals and the Nature of the Hydrogen Bond..” Journal of Physical Chemistry A, vol. 121, no. 7, Feb. 2017, pp. 1531-1534. https://doi.org/10.1021/acs.jpca.6b12930.