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X Demographics
Mendeley readers
Attention Score in Context
| Title |
Are dispersion corrections accurate outside equilibrium? A case study on benzene
|
|---|---|
| Published in |
Beilstein Journal of Organic Chemistry, May 2018
|
| DOI | 10.3762/bjoc.14.99 |
| Pubmed ID | |
| Authors |
Tim Gould, Erin R Johnson, Sherif Abdulkader Tawfik |
| Abstract |
Modern approaches to modelling dispersion forces are becoming increasingly accurate, and can predict accurate binding distances and energies. However, it is possible that these successes reflect a fortuitous cancellation of errors at equilibrium. Thus, in this work we investigate whether a selection of modern dispersion methods agree with benchmark calculations across several potential-energy curves of the benzene dimer to determine if they are capable of describing forces and energies outside equilibrium. We find the exchange-hole dipole moment (XDM) model describes most cases with the highest overall agreement with reference data for energies and forces, with many-body dispersion (MBD) and its fractionally ionic (FI) variant performing essentially as well. Popular approaches, such as Grimme-D and van der Waals density functional approximations (vdW-DFAs) underperform on our tests. The meta-GGA M06-L is surprisingly good for a method without explicit dispersion corrections. Some problems with SCAN+rVV10 are uncovered and briefly discussed. |
X Demographics
The data shown below were collected from the profiles of 6 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Ireland | 1 | 17% |
| Germany | 1 | 17% |
| Unknown | 4 | 67% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Scientists | 3 | 50% |
| Members of the public | 3 | 50% |
Mendeley readers
The data shown below were compiled from readership statistics for 22 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 22 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 7 | 32% |
| Student > Master | 3 | 14% |
| Student > Doctoral Student | 2 | 9% |
| Other | 1 | 5% |
| Student > Ph. D. Student | 1 | 5% |
| Other | 0 | 0% |
| Unknown | 8 | 36% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 10 | 45% |
| Physics and Astronomy | 2 | 9% |
| Materials Science | 1 | 5% |
| Biochemistry, Genetics and Molecular Biology | 1 | 5% |
| Unknown | 8 | 36% |
Attention Score in Context
This research output has an Altmetric Attention Score of 3. 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 29 June 2022.
All research outputs
#14,393,794
of 25,382,440 outputs
Outputs from Beilstein Journal of Organic Chemistry
#613
of 1,340 outputs
Outputs of similar age
#167,377
of 343,952 outputs
Outputs of similar age from Beilstein Journal of Organic Chemistry
#12
of 39 outputs
Altmetric has tracked 25,382,440 research outputs across all sources so far. This one is in the 42nd percentile – i.e., 42% of other outputs scored the same or lower than it.
So far Altmetric has tracked 1,340 research outputs from this source. They receive a mean Attention Score of 3.3. This one has gotten more attention than average, scoring higher than 53% 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 343,952 tracked outputs that were published within six weeks on either side of this one in any source. This one has gotten more attention than average, scoring higher than 50% of its contemporaries.
We're also able to compare this research output to 39 others from the same source and published within six weeks on either side of this one. This one has gotten more attention than average, scoring higher than 69% of its contemporaries.