Dataset supporting the article 'Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems'

Complexation energies for complexes of four catechols (catechol, dinitrocatechol, dopamine and DOPAC) with eight counter-molecules: Mg(EDA)2(H2O)^2+,Zn(EDA)2(H2O)^2+, methyl amine, methanol, benzene, indole, isobutane and methane thiol. Each complex is optimized with the CCSD/cc-pVDZ method unless noted. The exceptions are optimized with MP2/cc-pVDZ. Approximate complete basis set (CBS) CCSD(T) complexation energies are calculated for each compound and serve as a reference. CBS MP2 and HF complexation energies are also calculated. These benchmark values are then compared against several series of DFT methods to evaluate the effects of exact exchange and empirical dispersion on the functional's ability to replicate the CCSD(T) energies. DFT methods evaluated include: SVWN, M06L, M06, M062X, M06-2X-D3, MN15, MN12SX, BLYP, B3LYP, CAM-B3LYP, CAM-B3LYP-D3, B97XD, wB97D, PBE, LC-wHPBE, HCTH, tHCTHhyb,and BMK. All calculations performed using Gaussian 16. Raw data for manuscript "Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems.," by Harle and Cafiero

Elitist Genetic Algorithm (EGA)-based Energy Storage System (ESS)-facilitated Heavy Good Electric Vehicle (HGEV) charging station designer

This solution leverages an Elitist Genetic Algorithm (EGA) to tackle interconnected challenges in the Energy Storage System (ESS) design and demand-side management, particularly focusing on battery scheduling. It addresses these concerns simultaneously for diverse styles of Heavy Goods Electrical Vehicle (HGEV) Depots and on-route charging stations. The ESS design encompasses considerations like battery capacity and power electronic board rating power, while demand-side management involves a series of battery charging/discharging power scheduling within the evaluation time window

Data from perennial flower margins reduce orchard fruit damage by rosy apple aphid, Dysaphis plantaginea (Homoptera: Aphididae).

Data were collected from ten conventional commercial apple orchards in Kent, UK. They include the number of Rosy aphid infested shoots, the number of apples, and the number of Rosy aphid damaged fruits on 45 trees per orchard which were systematically searched (2021 and 2022). They also include the number of bait aphids remaining on sentinel bait cards in the same orchards on a subset of those trees (2021). This also includes the abundance of natural enemies and other taxa of interest found during the surveys. These data are all in tabular form (excel files)

Flower visitor, pod productivity and pod quality data from Moringa plantations with floral interventions and control

These data include information on flower visitor abundance and species richness (30 different species of bees, flies, butterflies and moths were recorded on the whole), pod productivity (percentage of flowers that set fruit) and pod quality (length, diameter, seed number and weight) of moringa grown under different pollination treatments including pollinator exclusion (no visitation by insects), open pollination (visitation by insects) and supplementary pollination (hand pollinated) in plantations that are used as control, and in plantations with inter and border-cropping as floral interventions. Data were collected for Translating Research Opportunities to enhance Pollination benefits to economically Important Crops And improve Livelihoods (TROPICAL) project

Electric Vehicle smart charging simulation and dispatch - code and configuration data

This dataset includes Python code required to simulate the smart charging of an Electric Vehicle (EV) fleet, or similar electricity demand entities, under a variety of tariff / incentive structures and user assumptions. Four modules of code are accompanied by three configuration data files. Descriptions of additional, required input data tables are provided in the Readme. This code was used in preparation of the article, Daneshzand et al (2023), which includes reference to publicly accessible data sources for all required inputs

Air temperature measurements in different thermometer screens

This dataset contains processed meteorological data from the Reading University Atmospheric Observatory. It provides a series of temperatures obtained from two electrical resistance thermometers, mounted in separate enclosures (thermometer screens). One screen operates by natural ventilation and the other is force ventilated. The dataset includes simultaneous wind speed, solar radiation and terrestrial radiation observations to allow investigation of the air temperature measurement uncertainties, specifically at the times of the daily maximum and minimum temperatures

Data used in the article 'Effect of fat replacement with HPMC and lecithin stabilised nanoemulsion on the physical characteristics and sensory attributes of short dough biscuits'

This dataset contains data obtained from experimental work on the application of a complex nanoemulsion (CNE) made of extra virgin olive oil and stabilised with hydroxypropyl methylcellulose (HPMC) and lecithin on short-dough biscuits. Four dough and biscuit formulations were evaluated including a control (butter), three formulations where 33% of the butter was replaced with extra virgin olive oil (EVOO), with CNE, and with the individual ingredient of the nanoemulsion added separately (INE). Data was obtained using a texture analyser (dough hardness, biscuit fracture strength and the fracturability, and oil migration), moisture balance (biscuit moisture), water activity meter (biscuit water activity), oven (weight loss during baking), digital calliper (biscuit dimensions), Confocal Laser Scanning Microscopy and Scanning Electron Microscopy (dough and biscuit microstructure), and quantitative descriptive sensory analysis with a trained sensory panel (sensory profiling of the biscuits)

Second language vocabulary learning outcomes from different text types and teaching approaches

These data were collected from 160 learners of French aged 14 in eight schools in England over a period of approximately 8 months. Learners participated in an intervention in which they studied either literary or factual texts, taught using two different teaching approaches. The data constitute: (1) Learner pre and post-test results for meaning recall of key vocabulary items contained in 6 texts (2) learner vocabulary size assessed through yes/no tests at three time points (3) learner Likert-scale responses to a questionnaire item on enjoyment of the texts studied

Weather and grower dataset

This dataset supports the PhD thesis 'Epidemiology and community analysis of stem end rot-associated fungal pathogens and their impact on postharvest disease of commercial avocado (Persea americana)'. It contains commercial quality control records indicating periods of high and low stem end rot incidence as recorded by the Greencell avocado distribution centre, matched with historic weather data recorded by Visual Crossing weather data services

Data from polynya models for paper 'The atmospheric response to the Weddell Sea Polynya and its resolution dependence in three Atmospheric General Circulation Models'

Model output data from HadGEM3 (HA), OpenIFS (JK) and ECHAM5 (WP). Model Data: Turbulent heat flux, temperature 2m above the surface, mean sea level pressure, total precipitation, zonal wind at 850 hPa, geopotential height at 850 hPa. All files are in .mat format