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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

Overview of attention for article published in Journal of Molecular Modeling, September 2007
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About this Attention Score

  • In the top 25% of all research outputs scored by Altmetric
  • Among the highest-scoring outputs from this source (#23 of 394)
  • Good Attention Score compared to outputs of the same age (79th percentile)
  • High Attention Score compared to outputs of the same age and source (92nd percentile)

Mentioned by

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1 patent
wikipedia
2 Wikipedia pages

Citations

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1768 Dimensions

Readers on

mendeley
737 Mendeley
citeulike
5 CiteULike
Title
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
Published in
Journal of Molecular Modeling, September 2007
DOI 10.1007/s00894-007-0233-4
Pubmed ID
Authors

James J. P. Stewart

Abstract

Several modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization are described. These changes have resulted in a more complete parameter optimization, called PM6, which has, in turn, allowed 70 elements to be parameterized. The average unsigned error (AUE) between calculated and reference heats of formation for 4,492 species was 8.0 kcal mol(-1). For the subset of 1,373 compounds involving only the elements H, C, N, O, F, P, S, Cl, and Br, the PM6 AUE was 4.4 kcal mol(-1). The equivalent AUE for other methods were: RM1: 5.0, B3LYP 6-31G*: 5.2, PM5: 5.7, PM3: 6.3, HF 6-31G*: 7.4, and AM1: 10.0 kcal mol(-1). Several long-standing faults in AM1 and PM3 have been corrected and significant improvements have been made in the prediction of geometries.

Mendeley readers

The data shown below were compiled from readership statistics for 737 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
United States 20 3%
Brazil 14 2%
Germany 13 2%
Italy 4 <1%
Japan 4 <1%
France 4 <1%
Czech Republic 3 <1%
Canada 3 <1%
United Kingdom 3 <1%
Other 29 4%
Unknown 640 87%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 202 27%
Researcher 144 20%
Student > Master 98 13%
Student > Bachelor 68 9%
Professor > Associate Professor 50 7%
Other 175 24%
Readers by discipline Count As %
Chemistry 448 61%
Unspecified 65 9%
Physics and Astronomy 57 8%
Agricultural and Biological Sciences 41 6%
Materials Science 36 5%
Other 90 12%

Attention Score in Context

This research output has an Altmetric Attention Score of 6. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 18 July 2017.
All research outputs
#1,906,652
of 11,477,928 outputs
Outputs from Journal of Molecular Modeling
#23
of 394 outputs
Outputs of similar age
#50,482
of 251,630 outputs
Outputs of similar age from Journal of Molecular Modeling
#1
of 13 outputs
Altmetric has tracked 11,477,928 research outputs across all sources so far. Compared to these this one has done well and is in the 79th percentile: it's in the top 25% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 394 research outputs from this source. They receive a mean Attention Score of 2.2. This one has done well, scoring higher than 89% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 251,630 tracked outputs that were published within six weeks on either side of this one in any source. This one has done well, scoring higher than 79% of its contemporaries.
We're also able to compare this research output to 13 others from the same source and published within six weeks on either side of this one. This one has done particularly well, scoring higher than 92% of its contemporaries.