{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T21:18:04Z","timestamp":1791235084243,"version":"4.1.0"},"reference-count":89,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2020,11,6]],"date-time":"2020-11-06T00:00:00Z","timestamp":1604620800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100009150","name":"National Center of Competence in Research Materials\u2019 Revolution: Computational Design and Discovery of Novel Materials","doi-asserted-by":"publisher","award":["51NF40-182892)"],"award-info":[{"award-number":["51NF40-182892)"]}],"id":[{"id":"10.13039\/501100009150","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range interactions of wave-function correlation methods. Up to now, there are only a few benchmark studies available examining the performance of DHDFs in condensed phase. We studied the performance of a small but diverse selection of DHDFs implemented within Gaussian and plane waves formalism on cohesive energies of four representative dispersion interaction dominated crystal structures. We found that the PWRB95 and \u03c9B97X-2 functionals provide an excellent description of long-ranged interactions in solids. In addition, we identified numerical issues due to the extreme grid dependence of the underlying density functional for PWRB95. The basis set superposition error (BSSE) and convergence with respect to the super cell size are discussed for two different large basis sets.<\/jats:p>","DOI":"10.3390\/molecules25215174","type":"journal-article","created":{"date-parts":[[2020,11,8]],"date-time":"2020-11-08T20:23:35Z","timestamp":1604867015000},"page":"5174","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":21,"title":["Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation"],"prefix":"10.3390","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3689-4926","authenticated-orcid":false,"given":"Frederick","family":"Stein","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6887-8229","authenticated-orcid":false,"given":"J\u00fcrg","family":"Hutter","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5136-6035","authenticated-orcid":false,"given":"Vladimir V.","family":"Rybkin","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2020,11,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-Consistent Equations Including Exchange and Correlation Effects","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","article-title":"Inhomogeneous Electron Gas","volume":"136","author":"Hohenberg","year":"1964","journal-title":"Phys. Rev."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1063\/1.1390175","article-title":"Jacob\u2019s ladder of density functional approximations for the exchange-correlation energy","volume":"577","author":"Perdew","year":"2001","journal-title":"AIP Conf. Proc."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1103\/PhysRev.81.385","article-title":"A Simplification of the Hartree-Fock Method","volume":"81","author":"Slater","year":"1951","journal-title":"Phys. Rev."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"364","DOI":"10.1103\/PhysRev.106.364","article-title":"Correlation Energy of an Electron Gas at High Density","volume":"106","author":"Brueckner","year":"1957","journal-title":"Phys. Rev."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"13244","DOI":"10.1103\/PhysRevB.45.13244","article-title":"Accurate and simple analytic representation of the electron-gas correlation energy","volume":"45","author":"Perdew","year":"1992","journal-title":"Phys. Rev. B"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"566","DOI":"10.1103\/PhysRevLett.45.566","article-title":"Ground State of the Electron Gas by a Stochastic Method","volume":"45","author":"Ceperley","year":"1980","journal-title":"Phys. Rev. Lett."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","article-title":"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis","volume":"58","author":"Vosko","year":"1980","journal-title":"Can. J. Phys."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1002\/(SICI)1097-461X(1999)75:4\/5<889::AID-QUA54>3.0.CO;2-8","article-title":"Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs","volume":"75","author":"Kurth","year":"1999","journal-title":"Int. J. Quantum Chem."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2544","DOI":"10.1103\/PhysRevLett.82.2544","article-title":"Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation","volume":"82","author":"Perdew","year":"1999","journal-title":"Phys. Rev. Lett."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1063\/1.476577","article-title":"A novel form for the exchange-correlation energy functional","volume":"109","author":"Scuseria","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"146401","DOI":"10.1103\/PhysRevLett.91.146401","article-title":"Climbing the Density Functional Ladder: Nonempirical Meta\u2013Generalized Gradient Approximation Designed for Molecules and Solids","volume":"91","author":"Tao","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","article-title":"Toward reliable density functional methods without adjustable parameters: The PBE0 model","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry. III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1017\/S0305004100011920","article-title":"The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part II. Some Results and Discussion","volume":"24","author":"Hartree","year":"1928","journal-title":"Math. Proc. Camb. Philos. Soc."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1007\/BF01340294","article-title":"N\u00e4herungsmethode zur L\u00f6sung des quantenmechanischen Mehrk\u00f6rperproblems","volume":"61","author":"Fock","year":"1930","journal-title":"Z. Phys."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"8207","DOI":"10.1063\/1.1564060","article-title":"Hybrid functionals based on a screened Coulomb potential","volume":"118","author":"Heyd","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"9904","DOI":"10.1039\/c3cp54374a","article-title":"\u03c9B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy","volume":"16","author":"Mardirossian","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"034108","DOI":"10.1063\/1.2148954","article-title":"Semiempirical hybrid density functional with perturbative second-order correlation","volume":"124","author":"Grimme","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"196","DOI":"10.1103\/PhysRevA.50.196","article-title":"Exact Kohn-Sham scheme based on perturbation theory","volume":"50","author":"Levy","year":"1994","journal-title":"Phys. Rev. A"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1080\/0144235X.2010.542618","article-title":"Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions","volume":"30","author":"Zhang","year":"2011","journal-title":"Int. Rev. Phys. Chem."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"576","DOI":"10.1002\/wcms.1193","article-title":"Double-hybrid density functionals","volume":"4","author":"Goerigk","year":"2014","journal-title":"WIREs Comput. Mol. Sci."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"1503","DOI":"10.1021\/acs.accounts.6b00232","article-title":"Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists","volume":"49","author":"Ciofini","year":"2016","journal-title":"Accounts Chem. Res."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"787","DOI":"10.1002\/ijch.201900114","article-title":"Empirical Double-Hybrid Density Functional Theory: A \u2018Third Way\u2019 in Between WFT and DFT","volume":"60","author":"Martin","year":"2020","journal-title":"Isr. J. Chem."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"5149","DOI":"10.1063\/1.1329889","article-title":"Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment","volume":"114","author":"Elstner","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/jcc.20078","article-title":"Accurate description of van der Waals complexes by density functional theory including empirical corrections","volume":"25","author":"Grimme","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1002\/jcc.20570","article-title":"Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations","volume":"28","author":"Jurecka","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of the damping function in dispersion corrected density functional theory","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"034112","DOI":"10.1063\/1.4993215","article-title":"Extension of the D3 dispersion coefficient model","volume":"147","author":"Caldeweyher","year":"2017","journal-title":"J. Chem. Phys."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"244103","DOI":"10.1063\/1.3521275","article-title":"Nonlocal van der Waals density functional: The simpler the better","volume":"133","author":"Vydrov","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"041108","DOI":"10.1103\/PhysRevB.87.041108","article-title":"Nonlocal van der Waals density functional made simple and efficient","volume":"87","author":"Sabatini","year":"2013","journal-title":"Phys. Rev. B"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","article-title":"Note on an Approximation Treatment for Many-Electron Systems","volume":"46","author":"Plesset","year":"1934","journal-title":"Phys. Rev."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"231101","DOI":"10.1063\/1.3043729","article-title":"The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach","volume":"129","author":"Scuseria","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1103\/RevModPhys.79.291","article-title":"Coupled-cluster theory in quantum chemistry","volume":"79","author":"Bartlett","year":"2007","journal-title":"Rev. Mod. Phys."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"184103","DOI":"10.1063\/1.3126249","article-title":"Second-order M\u00f8ller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set","volume":"130","author":"Marsman","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1103\/PhysRev.126.1015","article-title":"Importance Angular Correlations between Atomic Electrons","volume":"126","author":"Schwartz","year":"1962","journal-title":"Phys. Rev."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"074107","DOI":"10.1063\/1.4907920","article-title":"Basis convergence of range-separated density-functional theory","volume":"142","author":"Franck","year":"2015","journal-title":"J. Chem. Phys."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"074107","DOI":"10.1063\/1.3466765","article-title":"Second-order M\u00f8ller\u2013Plesset perturbation theory applied to extended systems. II. Structural and energetic properties","volume":"133","author":"Marsman","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"194103","DOI":"10.1063\/5.0007045","article-title":"CP2K: An electronic structure and molecular dynamics software package\u2014Quickstep: Efficient and accurate electronic structure calculations","volume":"152","author":"Iannuzzi","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"e1360","DOI":"10.1002\/wcms.1360","article-title":"Quantum-mechanical condensed matter simulations with CRYSTAL","volume":"8","author":"Dovesi","year":"2018","journal-title":"WIREs Comput. Mol. Sci."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"154102","DOI":"10.1063\/5.0005188","article-title":"Recent developments in the general atomic and molecular electronic structure system","volume":"152","author":"Barca","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"875","DOI":"10.1021\/acs.jctc.9b00854","article-title":"A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals","volume":"16","author":"Franchini","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"5048","DOI":"10.1103\/PhysRevB.23.5048","article-title":"Self-interaction correction to density-functional approximations for many-electron systems","volume":"23","author":"Perdew","year":"1981","journal-title":"Phys. Rev. B"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1016\/0009-2614(93)87156-W","article-title":"Use of approximate integrals in ab initio theory. An application in MP2 energy calculations","volume":"208","author":"Feyereisen","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/S0009-2614(98)00862-8","article-title":"RI-MP2: Optimized auxiliary basis sets and demonstration of efficiency","volume":"294","author":"Weigend","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"9793","DOI":"10.1063\/1.1809602","article-title":"Scaled opposite-spin second order M\u00f8ller\u2013Plesset correlation energy: An economical electronic structure method","volume":"121","author":"Jung","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"114105","DOI":"10.1063\/1.2977789","article-title":"Developing the random phase approximation into a practical post-Kohn\u2013Sham correlation model","volume":"129","author":"Furche","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"234114","DOI":"10.1063\/1.3442749","article-title":"Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration","volume":"132","author":"Eshuis","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1007\/BF01061480","article-title":"Exponentially convergent Fourier-Chebshev quadrature schemes on bounded and infinite intervals","volume":"2","author":"Boyd","year":"1987","journal-title":"J. Sci. Comput."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"685","DOI":"10.1093\/imanum\/dri015","article-title":"Approximation of 1\/x by exponential sums in [1,\u221e]","volume":"25","author":"Braess","year":"2005","journal-title":"IMA J. Numer. Anal."},{"key":"ref_54","unstructured":"Braess, D. (2012). Nonlinear Approximation Theory, Springer Science & Business Media."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"174105","DOI":"10.1063\/1.3244209","article-title":"Long-range corrected double-hybrid density functionals","volume":"131","author":"Chai","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"012510","DOI":"10.1103\/PhysRevA.72.012510","article-title":"van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections","volume":"72","author":"Gerber","year":"2005","journal-title":"Phys. Rev. A"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"032502","DOI":"10.1103\/PhysRevA.82.032502","article-title":"Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications","volume":"82","author":"Toulouse","year":"2010","journal-title":"Phys. Rev. A"},{"key":"ref_58","doi-asserted-by":"crossref","unstructured":"Bruneval, F. (2012). Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects. Phys. Rev. Lett., 108.","DOI":"10.1103\/PhysRevLett.108.256403"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"4052","DOI":"10.1021\/acs.jctc.8b00261","article-title":"Range-Separated Double-Hybrid Functional from Nonempirical Constraints","volume":"14","author":"Savarese","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"6678","DOI":"10.1021\/acs.jctc.9b00891","article-title":"Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation","volume":"15","author":"Mezei","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1080\/00268979709482119","article-title":"A hybrid Gaussian and plane wave density functional scheme","volume":"92","author":"Lippert","year":"1997","journal-title":"Mol. Phys."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"214104","DOI":"10.1063\/1.2931945","article-title":"Ab initio molecular dynamics using hybrid density functionals","volume":"128","author":"Guidon","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"102811","DOI":"10.1063\/1.4922996","article-title":"Range-separated double-hybrid density-functional theory applied to periodic systems","volume":"143","author":"Sansone","year":"2015","journal-title":"J. Chem. Phys."},{"key":"ref_64","doi-asserted-by":"crossref","unstructured":"Civalleri, B., Zicovich-Wilson, C., Valenzano, L., and Ugliengo, P. (2008). B3LYP Augmented with an Empirical Dispersion Term (B3LYP-D*) as Applied to Molecular Crystals. Crystengcomm, 10.","DOI":"10.1039\/B715018K"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"662","DOI":"10.1063\/1.452266","article-title":"Brillouin scattering studies of isotopic effects in solid ammonia","volume":"86","author":"Kiefte","year":"1987","journal-title":"J. Chem. Phys."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1107\/S0365110X51001070","article-title":"The crystal structures of hydrogen cyanide, HCN","volume":"4","author":"Dulmage","year":"1951","journal-title":"Acta Crystallogr."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"767","DOI":"10.1103\/PhysRev.162.767","article-title":"Measurements of Lattice Constant, Thermal Expansion, and Isothermal Compressibility of Neon Single Crystals","volume":"162","author":"Batchelder","year":"1967","journal-title":"Phys. Rev."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"4093","DOI":"10.1063\/1.1680868","article-title":"New values of sublimation energy L0 for natural neon and its isotopes","volume":"60","author":"McConville","year":"1974","journal-title":"J. Chem. Phys."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"1681","DOI":"10.1103\/PhysRevB.11.1681","article-title":"Lattice dynamics of solid neon at 6.5 and 23.7 K","volume":"11","author":"Endoh","year":"1975","journal-title":"Phys. Rev. B"},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"703","DOI":"10.1103\/PhysRev.150.703","article-title":"Measurements of X-Ray Lattice Constant, Thermal Expansivity, and Isothermal Compressibility of Argon Crystals","volume":"150","author":"Peterson","year":"1966","journal-title":"Phys. Rev."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"4493","DOI":"10.1063\/1.433701","article-title":"Thermodynamic consistency of vapor pressure and calorimetric data for argon, krypton, and xenon","volume":"66","author":"Schwalbe","year":"1977","journal-title":"J. Chem. Phys."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"214110","DOI":"10.1063\/1.4952647","article-title":"wB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation","volume":"144","author":"Mardirossian","year":"2016","journal-title":"J. Chem. Phys."},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"5656","DOI":"10.1021\/jp050536c","article-title":"Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions","volume":"109","author":"Zhao","year":"2005","journal-title":"J. Phys. Chem."},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"20926","DOI":"10.1039\/C5CP06600J","article-title":"A computationally efficient double hybrid density functional based on the random phase approximation","volume":"18","author":"Grimme","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"423","DOI":"10.1016\/j.cplett.2017.07.023","article-title":"On the opposite-spin to same-spin ratio of absolute and interaction MP2 correlation energy in parameter-free spin-opposite-scaled double hybrids","volume":"684","author":"Alipour","year":"2017","journal-title":"Chem. Phys. Lett."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.softx.2017.11.002","article-title":"Recent developments in libxc\u2014A comprehensive library of functionals for density functional theory","volume":"7","author":"Lehtola","year":"2018","journal-title":"SoftwareX"},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1021\/acs.jpclett.6b02527","article-title":"Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals","volume":"8","author":"Mardirossian","year":"2017","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"1703","DOI":"10.1103\/PhysRevB.54.1703","article-title":"Separable dual-space Gaussian pseudopotentials","volume":"54","author":"Goedecker","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref_79","unstructured":"Hutter, J. (2020, September 30). New Optimization of GTH Pseudopotentials for PBE, SCAN, PBE0 Functionals. GTH Pseudopotentials for Hartree-Fock. NLCC Pseudopotentials for PBE. Latest Commit from 8 August 2019. Available online: https:\/\/github.com\/juerghutter\/GTH."},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"4177","DOI":"10.1021\/ct300531w","article-title":"Second-Order M\u00f8ller\u2013Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach","volume":"8","author":"Hutter","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1063\/1.464303","article-title":"Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon","volume":"98","author":"Woon","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1051\/jphys:01973003405-6037300","article-title":"Bivariational procedures for atomic and molecular computations: The transcorrelated method and two new related simplified procedures","volume":"34","author":"Bernardi","year":"1973","journal-title":"J. Phys. France"},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1063\/1.1475333","article-title":"Enthalpies of Sublimation of Organic and Organometallic Compounds. 1910\u20132001","volume":"31","author":"Chickos","year":"2002","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"R1","DOI":"10.1088\/0965-0393\/10\/3\/201","article-title":"Structure and intermolecular potentials in molecular crystals","volume":"10","author":"Gavezzotti","year":"2002","journal-title":"Model. Simul. Mater. Sci. Eng."},{"key":"ref_86","doi-asserted-by":"crossref","first-page":"084106","DOI":"10.1063\/1.2834918","article-title":"Systematic optimization of long-range corrected hybrid density functionals","volume":"128","author":"Chai","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref_87","doi-asserted-by":"crossref","first-page":"32184","DOI":"10.1039\/C7CP04913G","article-title":"A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions","volume":"19","author":"Goerigk","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_88","doi-asserted-by":"crossref","first-page":"5129","DOI":"10.1021\/acs.jpca.9b03157","article-title":"Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4","volume":"123","author":"Santra","year":"2019","journal-title":"J. Phys. Chem."},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"2654","DOI":"10.1021\/ct4002202","article-title":"Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme","volume":"9","author":"Hutter","year":"2013","journal-title":"J. Chem. Theory Comput."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/25\/21\/5174\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T10:30:14Z","timestamp":1760178614000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/25\/21\/5174"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,11,6]]},"references-count":89,"journal-issue":{"issue":"21","published-online":{"date-parts":[[2020,11]]}},"alternative-id":["molecules25215174"],"URL":"https:\/\/doi.org\/10.3390\/molecules25215174","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,11,6]]}}}