Dane badawcze
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Katalog Danych Badawczych
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the ground state and three excited states of the symmetry singlet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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
Dane BadawczeThis 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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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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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
Dane BadawczeElectronic 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
Dane BadawczeElectronic 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 first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeElectronic 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 second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Dane BadawczeElectronic 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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Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeElectronic 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 third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeElectronic 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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Molecular geometry of hexachlorobenzene
Dane BadawczePresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Quasirelativistic potential energy curves of NaRb dimer
Dane BadawczeThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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Power of the low alpha brainwaves in the mental imagery experiment in sport: the "Successful Competition" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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List of initial and final geometries of hybrid organic-inborganic perovskites
Dane BadawczeList of initial and optimized geometries of hybrid organic-inorganic perovskites. Calculations were performed on DFT level of theory. Those results were reported in the Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH3NH3PbI3 publication. Geometries, HOMO, LUMO, Band gap energies are concatenated...
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Power of the SMR brainwaves in the mental imagery experiment in sport: the "Your Home Venue" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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Power of the high alpha brainwaves in the mental imagery experiment in sport: the "Your Home Venue" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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Power of the low alpha brainwaves in the mental imagery experiment in sport: the "Your Home Venue" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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Power of the SMR brainwaves in the mental imagery experiment in sport: the "Training Session" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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Power of the high alpha brainwaves in the mental imagery experiment in sport: the "Training Session" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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Power of the low alpha brainwaves in the mental imagery experiment in sport: the "Training Session" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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Power of the SMR brainwaves in the mental imagery experiment in sport: the "Successful Competition" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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Power of the high alpha brainwaves in the mental imagery experiment in sport: the "Successful Competition" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The study's main aim was to examine the cortical correlations of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with the...
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Power of the SMR brainwaves in the mental imagery experiment in sport: the "Start in High Level Championship" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...
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Power of the high alpha brainwaves in the mental imagery experiment in sport: the "Start in High Level Championship" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...
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Power of the low alpha brainwaves in the mental imagery experiment in sport: the "Start in High Level Championship" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...
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Power of the SMR brainwaves in the mental imagery experiment in sport: the "Slow Start" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...
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Power of the high alpha brainwaves in the mental imagery experiment in sport: the "Slow Start" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...
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Power of the low alpha brainwaves in the mental imagery experiment in sport: the "Slow Start" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...
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Power of the SMR brainwaves in the mental imagery experiment in sport: the "Fitness Activity" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...
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Power of the high alpha brainwaves in the mental imagery experiment in sport: the "Fitness Activity" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...
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Power of the low alpha brainwaves in the mental imagery experiment in sport: the "Fitness Activity" scenario.
Dane BadawczeThe data were collected to perform research on the neural oscillation during mental imagery in sport. The main aim of the study was to examine the cortical correlates of imagery depending on instructional modality (guided vs self-produced) using various sport-related scripts. The research was based on the EEG signals recorded during the session with...