@prefix : <https://w3id.org/emmo/domain/atomistic#> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix xml: <http://www.w3.org/XML/1998/namespace> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix emmo: <http://emmo.info/emmo#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix term: <http://purl.org/dc/terms/> .
@base <https://w3id.org/emmo/domain/atomistic#> .

<https://w3id.org/emmo/domain/atomistic> rdf:type owl:Ontology ;
                                          owl:versionIRI <https://w3id.org/emmo/domain/atomistic/0.0.2> ;
                                          owl:imports <https://w3id.org/emmo/1.0.1/> ;
                                          term:abstract "An EMMO-based domain ontology for atomistic and electronic modelling.Atomistic is released under the Creative Commons Attribution 4.0 International license (CC BY 4.0)."@en ;
                                          term:contributor "SINTEF"@en ;
                                          term:creator "Francesca L. Bleken"@en ,
                                                       "Jesper Friis"@en ;
                                          term:publisher "EMMC ASBL"@en ;
                                          term:title "Atomistic"@en ;
                                          rdfs:comment """Contacts:
Jesper Friis
SINTEF
email: jesper.friis@sintef.no

Francesca L. Bleken
SINTEF
email: francesca.l.bleken@sintef.no"""@en ,
                                                       "The EMMO requires FaCT++ reasoner plugin in order to visualize allinferences and class hierarchy (ctrl+R hotkey in Protege)."@en ,
                                                       "This ontology is generated with data from the ASE Python package."@en ;
                                          owl:versionInfo "0.0.1"@en ;
                                          <https://w3id.org/emmo#EMMO_5525a055_dda5_4556_8b91_f0d22fa676cc> "https://creativecommons.org/licenses/by/4.0/legalcode"@en .

#################################################################
#    Annotation properties
#################################################################

###  https://w3id.org/emmo#EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b
<https://w3id.org/emmo#EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b> rdf:type owl:AnnotationProperty .


###  https://w3id.org/emmo#EMMO_5525a055_dda5_4556_8b91_f0d22fa676cc
<https://w3id.org/emmo#EMMO_5525a055_dda5_4556_8b91_f0d22fa676cc> rdf:type owl:AnnotationProperty .


###  https://w3id.org/emmo#EMMO_de178b12_5d35_4bca_8efa_a4193162571d
<https://w3id.org/emmo#EMMO_de178b12_5d35_4bca_8efa_a4193162571d> rdf:type owl:AnnotationProperty .


#################################################################
#    Object Properties
#################################################################

###  https://w3id.org/emmo/domain/atomistic#EMMO_c2da4973_b83d_4581_a4b4_87ab401b8f5b
:EMMO_c2da4973_b83d_4581_a4b4_87ab401b8f5b rdf:type owl:ObjectProperty ;
                                           rdfs:subPropertyOf <https://w3id.org/emmo#EMMO_8e52c42b_e879_4473_9fa1_4b23428b392b> ;
                                           rdfs:domain <https://w3id.org/emmo#EMMO_a96e2152_40e7_409c_a53a_fdb9f141eb6a> ;
                                           rdfs:range <https://w3id.org/emmo#EMMO_21205421_5783_4d3e_81e5_10c5d894a88a> ;
                                           skos:prefLabel "hasSpecies"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "Relates a material to the species it is made of."@en ;
                                           <https://w3id.org/emmo#EMMO_c7b62dd7_063a_4c2a_8504_42f7264ba83f> "Intended for documeting what kind of atoms a material is made of."@en .


###  https://w3id.org/emmo/domain/atomistic#42812fef-145a-56e9-9c18-72bd32214455
<https://w3id.org/emmo/domain/atomistic#42812fef-145a-56e9-9c18-72bd32214455> rdf:type owl:ObjectProperty ;
                                                                              rdfs:subPropertyOf <https://w3id.org/emmo#EMMO_e1097637_70d2_4895_973f_2396f04fa204> ;
                                                                              rdfs:domain <https://w3id.org/emmo#EMMO_f6d0c26a_98b6_4cf8_8632_aa259131faaa> ;
                                                                              skos:prefLabel "hasEigenvalue"@en ;
                                                                              <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "Relates a mathematical (or physical) operator to its eigenvalue."@en .


#################################################################
#    Classes
#################################################################

###  https://w3id.org/emmo/domain/atomistic#EMMO_070efd9c_b971_44ee_bd45_8c548a80a65d
:EMMO_070efd9c_b971_44ee_bd45_8c548a80a65d rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_3cd827b2_e9c6_4d08_a215_d22fd2a46298 ;
                                           skos:example "LAMMPS"@en ;
                                           skos:prefLabel "ForceFieldSimulationSoftware"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "Forcefield-based simulation software."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_0f0feb84-14ef-4def-babb-718c9244f098
:EMMO_0f0feb84-14ef-4def-babb-718c9244f098 rdf:type owl:Class ;
                                           rdfs:subClassOf <https://w3id.org/emmo#EMMO_504ad89e_dd4a_4fa6_aeb6_15c8ce0cde9b> ;
                                           skos:prefLabel "ElectronicState"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A specific electronic state of a quantum system. Often defined by its wavefunction."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_1338c034-b1cb-478e-a60b-816b96280ac6
:EMMO_1338c034-b1cb-478e-a60b-816b96280ac6 rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_29fd60b8-b709-4bc9-8e0e-19498abb5da0 ;
                                           skos:prefLabel "Functional"@en ;
                                           skos:altLabel "DFTFunctional"@en ;
                                           skos:example "LDA, GGA, GW"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A functional that approximates the exchange-correlation of the electron density of the chosen system."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_197db0fe-da46-4969-9410-4d5089e941ec
:EMMO_197db0fe-da46-4969-9410-4d5089e941ec rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_0f0feb84-14ef-4def-babb-718c9244f098 ;
                                           skos:prefLabel "SaddlePoint"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A critical point on a potential energy surface representing a transition state in a chemical reaction."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_29fd60b8-b709-4bc9-8e0e-19498abb5da0
:EMMO_29fd60b8-b709-4bc9-8e0e-19498abb5da0 rdf:type owl:Class ;
                                           rdfs:subClassOf <https://w3id.org/emmo#EMMO_54ee6b5e_5261_44a8_86eb_5717e7fdb9d0> ;
                                           skos:prefLabel "AtomisticComputationMathematical"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "Mathematicals used by an atomistic computational software, often defined as a setting in the input file."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_2be6633a-e701-41a7-a42b-0e89f262d82c
:EMMO_2be6633a-e701-41a7-a42b-0e89f262d82c rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_78e3ce89-632d-4a3e-a194-a051df2f5d5f ;
                                           skos:prefLabel "NWChemGeometryOptimization"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "Geometry optimisation performed with NWChem"@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_3cd827b2_e9c6_4d08_a215_d22fd2a46298
:EMMO_3cd827b2_e9c6_4d08_a215_d22fd2a46298 rdf:type owl:Class ;
                                           rdfs:subClassOf <https://w3id.org/emmo#EMMO_8d4962d7_9608_44f7_a2f1_82a4bb173f4a> ;
                                           skos:example "NWChem -  a physical based software that implements both DFT and higher order QM methods."@en ;
                                           skos:prefLabel "AtomisticSimulationSoftware"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "The superclass of physical-based electronic and forcefield simulation softwares."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_429430f4_00e9_4157_a636_6cf798139e40
:EMMO_429430f4_00e9_4157_a636_6cf798139e40 rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_3cd827b2_e9c6_4d08_a215_d22fd2a46298 ;
                                           skos:example "VASP, Quantum ESPRESSO, NWChem "@en ;
                                           skos:prefLabel "DFTSimulationSoftware"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "DFT-based simulation software."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_42f4778d-5d87-4d1f-86cb-46cd02693733
:EMMO_42f4778d-5d87-4d1f-86cb-46cd02693733 rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_29fd60b8-b709-4bc9-8e0e-19498abb5da0 ;
                                           skos:prefLabel "SolvationModelSolvent"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A solvent used in the solvation model, typically identified with a chemical name."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_47d1df6d-c997-4dc4-a0ae-3bcee7f92f02
:EMMO_47d1df6d-c997-4dc4-a0ae-3bcee7f92f02 rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_29fd60b8-b709-4bc9-8e0e-19498abb5da0 ;
                                           skos:prefLabel "SolvationModel"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A mathematical model that allows the quantum chemistry calculations to include the interactions between solvents and the quantum solute implicitly."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_52a6103f_86a4_4710_9028_a49b4cef858e
:EMMO_52a6103f_86a4_4710_9028_a49b4cef858e rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_5ddbdd13-b5ba-4101-8b13-4ab06b5173eb ;
                                           skos:prefLabel "DFTComputation"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A computation that solves the Kohn-Sham equation (using DFT)."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_5ddbdd13-b5ba-4101-8b13-4ab06b5173eb
:EMMO_5ddbdd13-b5ba-4101-8b13-4ab06b5173eb rdf:type owl:Class ;
                                           rdfs:subClassOf <https://w3id.org/emmo#EMMO_5dd63d84_57f5_4b79_b760_fe940c06680d> ;
                                           skos:prefLabel "ElectronicComputation"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "Physics based calculation that solves the electronic states of a system. Can be either a simulation that treats the electronc explicitly or the electron density."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_78e3ce89-632d-4a3e-a194-a051df2f5d5f
:EMMO_78e3ce89-632d-4a3e-a194-a051df2f5d5f rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_5ddbdd13-b5ba-4101-8b13-4ab06b5173eb ;
                                           skos:prefLabel "NWChemComputation"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "Electronic computation performed with the NWChem software." .


###  https://w3id.org/emmo/domain/atomistic#EMMO_807b8909-f44c-43de-b7cc-45d1abd515eb
:EMMO_807b8909-f44c-43de-b7cc-45d1abd515eb rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_78e3ce89-632d-4a3e-a194-a051df2f5d5f ;
                                           skos:prefLabel "NWChemDFTModuleCOSMO"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "NWChem comutation that includes cosmo as solvation model."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_a8d08da5-cc89-4a50-83c1-e7f11e718bb5
:EMMO_a8d08da5-cc89-4a50-83c1-e7f11e718bb5 rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_0f0feb84-14ef-4def-babb-718c9244f098 ;
                                           skos:prefLabel "GroundState"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "he lowest-energy quantum state of a physical system."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_abdf0104-0349-4c60-b4b8-91161660b2f4
:EMMO_abdf0104-0349-4c60-b4b8-91161660b2f4 rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_29fd60b8-b709-4bc9-8e0e-19498abb5da0 ;
                                           skos:prefLabel "BasisSet"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A collection of mathematical functions used to represent molecular orbitals in quantum chemical calculations."@en .


###  https://w3id.org/emmo/domain/atomistic#EMMO_f2dca06b-5987-4ff7-ac9e-9772b59b5c42
:EMMO_f2dca06b-5987-4ff7-ac9e-9772b59b5c42 rdf:type owl:Class ;
                                           rdfs:subClassOf :EMMO_78e3ce89-632d-4a3e-a194-a051df2f5d5f ;
                                           skos:altLabel "NWChemFinite-differenceHessian"@en ;
                                           skos:prefLabel "NWChemFiniteDifferenceHessian"@en ;
                                           <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A numerically evaluated Hessian matrix computed using finite-difference methods within the NWChem software suite. May be used for frequency analysis."@en .


###  https://w3id.org/emmo/domain/atomistic#acaafcb6-b65f-5996-93ed-2f486f5f2b30
:acaafcb6-b65f-5996-93ed-2f486f5f2b30 rdf:type owl:Class ;
                                      rdfs:subClassOf :c4dd4450-cc80-5de4-a8d6-db0651115a2c ;
                                      skos:prefLabel "TimeIndependentSchrodingerEquation"@en ;
                                      <https://w3id.org/emmo#EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b> "TimeIndependentSchrödingerEquation"@en ;
                                      <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> """If the external potential does not depende on time, the Schrödinger
equation can be reduced to this time-independent form."""@en .


###  https://w3id.org/emmo/domain/atomistic#b65fe3b6-8477-5508-a066-2f7edcf25126
:b65fe3b6-8477-5508-a066-2f7edcf25126 rdf:type owl:Class ;
                                      rdfs:subClassOf :acaafcb6-b65f-5996-93ed-2f486f5f2b30 ,
                                                      [ rdf:type owl:Restriction ;
                                                        owl:onProperty <https://w3id.org/emmo#EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe> ;
                                                        owl:someValuesFrom <https://w3id.org/emmo#EMMO_5cbb7bfb_7ab8_4151_8ed1_13a5b7d5caa4>
                                                      ] ;
                                      rdfs:comment "This is the equation that is solved with density functional theory." ;
                                      skos:prefLabel "KohnShamEquation"@en ;
                                      <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "The Schrödinger equation for a fictious \"Kohn-Sham\" system of non-interacting electrons that generates the same charge density as the real interacting system."@en .


###  https://w3id.org/emmo/domain/atomistic#c4dd4450-cc80-5de4-a8d6-db0651115a2c
:c4dd4450-cc80-5de4-a8d6-db0651115a2c rdf:type owl:Class ;
                                      rdfs:subClassOf <https://w3id.org/emmo#EMMO_27c5d8c6_8af7_4d63_beb1_ec37cd8b3fa3> ,
                                                      [ rdf:type owl:Restriction ;
                                                        owl:onProperty <https://w3id.org/emmo#EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe> ;
                                                        owl:someValuesFrom <https://w3id.org/emmo#EMMO_31ec09ba_1713_42cb_83c7_b38bf6f9ced2>
                                                      ] ,
                                                      [ rdf:type owl:Restriction ;
                                                        owl:onProperty <https://w3id.org/emmo#EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe> ;
                                                        owl:someValuesFrom :df750ce7-fda1-5e9b-ba32-db96ec170577
                                                      ] ,
                                                      [ rdf:type owl:Restriction ;
                                                        owl:onProperty <https://w3id.org/emmo#EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe> ;
                                                        owl:someValuesFrom <https://w3id.org/emmo/domain/atomistic#42244404-98d1-582a-8fc0-3cdd2a9b3df6>
                                                      ] ;
                                      skos:prefLabel "SchrodingerEquation"@en ;
                                      <https://w3id.org/emmo#EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b> "SchrödingerEquation"@en ;
                                      <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> """A linear partial differential equation describing the wave
function of a quantum-mechanical system.

The exact form of the Schrödinger equation depends on the
physical situation.  The most general form is the
time-dependent Schrödinger equation."""@en ;
                                      <https://w3id.org/emmo#EMMO_c84c6752_6d64_48cc_9500_e54a3c34898d> "https://en.wikipedia.org/wiki/Schr%C3%B6dinger_equation" .


###  https://w3id.org/emmo/domain/atomistic#df750ce7-fda1-5e9b-ba32-db96ec170577
:df750ce7-fda1-5e9b-ba32-db96ec170577 rdf:type owl:Class ;
                                      rdfs:subClassOf <https://w3id.org/emmo#EMMO_a66427d1_9932_4363_9ec5_7d91f2bfda1e> ;
                                      skos:prefLabel "WaveFunction"@en ;
                                      <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> """A mathematical description of the quantum state of an isolated
quantum system. A wave function is a function of the degrees
of freedom corresponding to some maximal set of commuting
observables. Once such a representation is chosen, the wave
function can be derived from the quantum state."""@en ;
                                      <https://w3id.org/emmo#EMMO_c84c6752_6d64_48cc_9500_e54a3c34898d> "https://en.wikipedia.org/wiki/Wave_function" ;
                                      <https://w3id.org/emmo#EMMO_de178b12_5d35_4bca_8efa_a4193162571d> "T0 L0 M0 I0 Θ0 N0 J0" .


###  https://w3id.org/emmo/domain/atomistic#fac61002-4a3d-5810-a430-ad5dad69c9a0
:fac61002-4a3d-5810-a430-ad5dad69c9a0 rdf:type owl:Class ;
                                      rdfs:subClassOf :c4dd4450-cc80-5de4-a8d6-db0651115a2c ;
                                      skos:prefLabel "TimeDependentSchrodingerEquation"@en ;
                                      <https://w3id.org/emmo#EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b> "TimeDependentSchrödingerEquation"@en ;
                                      <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "The full time-dependent Schrödinger equation."@en .


###  https://w3id.org/emmo/domain/atomistic#08fd7117-66ac-5b6d-b65e-34a826675877
<https://w3id.org/emmo/domain/atomistic#08fd7117-66ac-5b6d-b65e-34a826675877> rdf:type owl:Class ;
                                                                              rdfs:subClassOf <https://w3id.org/emmo#EMMO_f6d0c26a_98b6_4cf8_8632_aa259131faaa> ;
                                                                              skos:prefLabel "PhysicalOperator"@en ;
                                                                              <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "A mathematical operator with a physical interpretation."@en .


###  https://w3id.org/emmo/domain/atomistic#42244404-98d1-582a-8fc0-3cdd2a9b3df6
<https://w3id.org/emmo/domain/atomistic#42244404-98d1-582a-8fc0-3cdd2a9b3df6> rdf:type owl:Class ;
                                                                              rdfs:subClassOf <https://w3id.org/emmo#EMMO_6f5af708_f825_4feb_a0d1_a8d813d3022b> ,
                                                                                              <https://w3id.org/emmo/domain/atomistic#08fd7117-66ac-5b6d-b65e-34a826675877> ,
                                                                                              [ rdf:type owl:Restriction ;
                                                                                                owl:onProperty <https://w3id.org/emmo/domain/atomistic#42812fef-145a-56e9-9c18-72bd32214455> ;
                                                                                                owl:someValuesFrom <https://w3id.org/emmo#EMMO_31ec09ba_1713_42cb_83c7_b38bf6f9ced2>
                                                                                              ] ;
                                                                              skos:prefLabel "Hamiltonian"@en ;
                                                                              <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> """An operator corresponding to the sum of the kinetic energies plus
the potential energies for all the particles in the system."""@en .


###  https://w3id.org/emmo/domain/atomistic#83a69cf2-00c1-58b8-915b-76cb3549890a
<https://w3id.org/emmo/domain/atomistic#83a69cf2-00c1-58b8-915b-76cb3549890a> rdf:type owl:Class ;
                                                                              rdfs:subClassOf <https://w3id.org/emmo#EMMO_6eca09be_17e9_445e_abc9_000aa61b7a11> ;
                                                                              skos:prefLabel "DensityFunctionalTheory"@en ;
                                                                              <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> """An efficient computional method for solving the many-electron
(time-independent) Schrödinger equation."""@en .


#################################################################
#    Individuals
#################################################################

###  https://w3id.org/emmo/domain/atomistic#acetonitrile
:acetonitrile rdf:type owl:NamedIndividual ,
                       :EMMO_42f4778d-5d87-4d1f-86cb-46cd02693733 ;
              skos:prefLabel "acetonitrile"@en ;
              <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "The dielectric constant for acetonitrile."@en .


###  https://w3id.org/emmo/domain/atomistic#aug-cc-pVDZ
:aug-cc-pVDZ rdf:type owl:NamedIndividual ,
                      :EMMO_abdf0104-0349-4c60-b4b8-91161660b2f4 ;
             skos:prefLabel "aug-cc-pVDZ"@en ;
             <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "The Dunning correlation-consistent polarized basis set with double-zeta for the valence orbitals."@en .


###  https://w3id.org/emmo/domain/atomistic#b3lyp
:b3lyp rdf:type owl:NamedIndividual ,
                :EMMO_1338c034-b1cb-478e-a60b-816b96280ac6 ;
       skos:prefLabel "b3lyp"@en ;
       <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "The Becke, 3-parameter, Lee-Yang-Parr hybrid exchange-correlation functional."@en .


###  https://w3id.org/emmo/domain/atomistic#cosmo
:cosmo rdf:type owl:NamedIndividual ,
                :EMMO_47d1df6d-c997-4dc4-a0ae-3bcee7f92f02 ;
       skos:prefLabel "cosmo"@en ;
       <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "The cosmo solvatisation model."@en .


###  https://w3id.org/emmo/domain/atomistic#pbe
:pbe rdf:type owl:NamedIndividual ,
              :EMMO_1338c034-b1cb-478e-a60b-816b96280ac6 ;
     skos:prefLabel "pbe"@en ;
     <https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "The Predew-Burke-Ernzerhof exchange-correlation functional"@en .


###  Generated by the OWL API (version 4.5.26.2023-07-17T20:34:13Z) https://github.com/owlcs/owlapi