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Search results for: basis functions empirical
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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Open Research DataThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
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Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Open Research DataThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Studies on the building typology, Kartuzy case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Kartuzy case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population density, building...
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Studies on the building typology, Dolny Sopot district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Dolny Sopot district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population density,...
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Studies on the building typology, Gdańsk-Przymorze Małe district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Przymorze Małe district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population...
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Studies on the building typology, Gdańsk-Oliwa district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Stara Oliwa district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population...
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Studies on the building typology, Gdańsk-Brzeźno district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Brzeźno district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population...
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Studies on the building typology, Gdańsk-Nowy Port district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Stary Nowy Port district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions, population...
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Studies on the building typology, Gdynia-Wzgórze św. Maksymiliana district case study, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdynia-Wzgórze św. Maksymiliana district case study, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions,...
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Studies on the building typology, Gdańsk-Wrzeszcz district case study, Kościuszki street, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Wrzeszcz district case study, Kościuszki street, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood, basic and social functions,...
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Studies on the building typology, Gdańsk-Wrzeszcz district case study, Matejki street, Wajdeloty street, Saperów street, March 2020
Open Research DataThe data presents results of work within the studies on the building typology, Gdańsk-Wrzeszcz district case study,Matejki street, Wajdeloty street, Saperów street, study proposal from March 2020. The goal of the process was to identify the basic types of urban structure of the area and to analyse them in terms of location, connections with the neighbourhood,...
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Gdańsk University of Technology graduates’ assessment of the acquired knowledge as the basis for professional work – years 2011-2013
Open Research DataThe dataset includes data from the survey on the Gdańsk University of Technology graduates' from the years 2011-2013 on their assessment of the acquired knowledge as the basis for professional work. The survey was conducted in the period from 2013 to 2015, two years after the respondents obtained graduate status. The research sample included 3021 respondents....
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Gdańsk University of Technology graduates’ assessment of the acquired knowledge as the basis for professional work – years 2015-2016
Open Research DataThe dataset includes data from the survey on the Gdańsk University of Technology graduates' from the years 2015-2016 on their assessment of the acquired knowledge as the basis for professional work. The survey was conducted in the period from 2017 to 2018, two years after the respondents obtained graduate status. The research sample included 4500 respondents....
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Gdańsk University of Technology graduates’ assessment of the acquired knowledge as the basis for professional work – years 2017-2018
Open Research DataThe dataset includes data from the survey on the Gdańsk University of Technology graduates' from the years 2017-2018 on their assessment of the acquired knowledge as the basis for professional work. The survey was conducted in the period from 2018 to 2020, two years after the respondents obtained graduate status. The research sample included 2909 respondents....
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Transition dipole moment functions of the KRb molecule
Open Research DataElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Open Research DataElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer
Open Research DataThis data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and...
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Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Open Research DataThis dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...
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Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Frequency Response Functions for Sandvik CoroBore 825 XL boring tool, 733 mm
Open Research DataFrequency Response Functions (FRF) obtained for Sandvik CoroBore® 825 XL mounted at WHN 13-15 TOS VARNSDORF CNC machine at the minimum extension of the spindle adaptor. Tool set to bore a hole with a diameter 733mm
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Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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A set of data constituting the basis for the publication entitled "Mitochondria dysfunction is one of the causes of diclofenac toxicity in the green alga Chlamydomonas reinhardtii"
Open Research DataNon-steroidal anti-inflammatory drugs (NSAIDs), such as diclofenac (DCF), form a significant group of environmental contaminants. When the toxic effects of DCF on plants are analyzed, authors often focus on photosynthesis, whilemitochondrial respiration is usually overlooked. Therefore, an in vivo investigation of plant mitochondria functioning under...
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Analysis of spatial changes in the town of Puck with its surroundings in the years 1926, 1940, 1974, 1985, 2000, 2020 on the basis of topographic maps using the BDOT10K database
Open Research DataSpatial changes over time are extremely valuable due to the possibility of modeling forecasts. This dataset shows how Puck has evolved over a specific period of time. Thanks to this presentation of the data set, it is possible to easily recreate the appearance of the city in particular years.
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Results of modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models using Aliivibrio fischeri bacterium as model organism
Open Research DataThe research was concerned with verifying the impact of mixtures of nine pharmaceuticals against a selected organism, i.e., the bacterium Aliivibrio fischeri. A. fisheri is used as a model organism in the monitoring of acute toxicity in environmental and reference samples in Microtox® systems. Tested pharmaceuticals, namely: diclofenac (sodium salt),...
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Results of modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models using Saccharomyces cerevisiae yeast as model organism
Open Research DataThe research was concerned with verifying the impact of binary mixtures of nine pharmaceuticals against a selected organism, i.e., the yeast Saccharomyces cerevisiae. S cerevisiae is used as a model organism in the monitoring of endocrine disruptors in environmental and reference samples in Xenometrix® systems - XenoScreen®. Tested pharmaceuticals,...
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Computing dynamical curlicues
Open Research DataA curlicue is a piece-wise linear curve in the complex plane which can be generated by an arbitrary sequence of real numbers u_n. It can be interpreted as a trajectory of a particle in the plane which starts in the origin at time t=0 and moves with a constant velocity, changing its direction at instances t=0,1,2,3,..., where the new direction is given...
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Changes in the structure of foreigners registered for retirement and disability pension insurance by citizenship (%) - as at the end of the year
Open Research DataThe analysis of employment of foreigners carried out by the National Labor Inspectorate showed that on the basis of a contract for specific work in 2014, 15% of foreigners subjected to control were employed (as much as 65% in the agricultural sector). It is worth emphasizing that employing foreigners on the basis of specific work contracts is not justified...
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SoundShape - Headphone Transfer Function database
Open Research DataThis publication introduces the SoundShape database, which contains closed-ear headphone transfer functions (HpTF) for fifteen headphone models. Several models included in this database are also found in other well-known databases, such as Virtuoso and Binaural Decoders. However, for some models found in the literature, HpTF filters were unavailable,...
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Structure of the register of immovable monuments under the primary function – comparison of 2017 and 2024
Open Research DataThis dataset compares the structure of the register of immovable monuments in Poland under the primary function of objects for 2017 and 2024. The statement included the following primary functions of the monuments: urbanism, sacral, defence, industrial, economic, residential, public utilities, communication, cemeteries, greenery, etc. The dataset has...
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Simulation of the weight averaging of pulse frequency modulated sensor output signal
Open Research DataThe aim of the research is investigation of the efficiency of weight averaging of pulse frequency modulated signal. It was shown that from the point of view of the reduction of the sampling error the best are polynomial weighing functions, for which the maximum of this component error decreases proportionally to the appropriate power of the number of...
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Structure of the register of archeological monuments under the primary function – comparison of 2016 and 2024
Open Research DataThe following dataset compares the structure of the register of archeological monuments by their primary function in Poland for 2016 and 2024. The dataset contains the following functions: settlement/residential, defensive, sepulchral, ceremonial, economic, settlement complex, mounds, ramparts and others. The dataset has been compiled based on the data...
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Number of active users of the mobile banking application (only a mobile phone) - 2017
Open Research DataCustomers using mobile devices can use their bank account via the bank's website or a separate application. Such a solution allows for easier logging in (usually no customer number is required, but only a password) and a number of additional functions (from a more extensive interface to a larger number of possible operations - making a transfer, opening...
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Dynamics of a linear pneumatic actuator with 80 mm piston diameter and 500 mm stroke subjected only to a mass load of 2570 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 63 mm piston diameter and 500 mm stroke subjected only to a mass load of 1640 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....
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Dynamics of a linear pneumatic actuator with 63 mm piston diameter and 150 mm stroke subjected only to a mass load of 750 g
Open Research DataThe aim of the study was to determine the dynamics of a linear pneumatic cylinder subjected only to mass load. An actuator of one of the well known European manufacturers was tested.The experiment were to measure pressure changes in both chambers of the actuator and the position of the piston during stroke and retracting. The test was repeated 11 times....