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Benchmark-Quality Atomization Energies for BeH and BeH2

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Mechanisms for gas-phase molecular formation of neutral formaldehyde (H2CO) in cold astrophysical regions

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Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited

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Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

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Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

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Highly Efficient and Accurate Computation of Multiple Orbital Spaces Spanning Fock Matrix Elements on Central and Graphics Processing Units for Application in F12 Theory

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The Formation of MgS & MgO Monomers and Dimers from Magnesium, Oxygen, and Sulfur Hydrides

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Rovibrational Spectral Analysis of CO3 and C2O3: Potential Sources for O2 Observed in Comet 67P/Churyumov–Gerasimenko

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Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory

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Tentative detection of HC5NH+ in TMC-1

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Gas-phase formation and spectroscopic characterization of the disubstituted cyclopropenylidenes c-C3(C2H)2, c-C3(CN)2, and c-C3(C2H)(CN)

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Interstellar formation of functionalized cyclopropenes

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Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory

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Nonunitary projective transcorrelation theory inspired by the F12 ansatz

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A computational and spectroscopic study of MgCCH (X 2 Σ + ): towards characterizing MgCCH +

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Possible Gas-Phase Synthesis of Neutral Malononitrile (C3H2N2) and Isocyanoacetonitrile (NCCH2NC) under the Upper Atmospheric Conditions of Titan

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Accurate Spin-State Energetics for Aryl Carbenes

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Automatic generation of complementary auxiliary basis sets for explicitly correlated methods

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The infrared features and full rotational constant catalogue of the newly detected MgC2 astromolecule

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The versatility of the Cholesky decomposition in electronic structure theory

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Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

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Polarizabilities, dispersion coefficients, and retardation functions at the complete basis set CCSD limit: From Be to Ba plus Yb

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Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

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Ab initio potential energy surface and vibration‐rotation energy levels of beryllium monohydroxide

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The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

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Ab initio potential energy surface and vibration‐rotation energy levels of sulfur dioxide

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Enstatite (MgSiO3) and forsterite (Mg2SiO4) monomers and dimers: highly detectable infrared and radioastronomical molecular building blocks

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Creating Benchmarks for Lithium Clusters and Using Them for Testing and Validation

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Toward the IR Detection of Carbonic Acid: Absorption and Emission Spectra

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Photolysis and Sublimation Chemistry of Ammonium Cyanide with Relevance to Cometary Environments

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Characterization of low-lying electronic states of diatomic sodium bismuthide cation including the spin-orbit coupling effect

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A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

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The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

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Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators

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Quantum Chemical Rovibrational Characterization of CH2ClH+, a Low-Energy Isomer of Ionized Chloromethane

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The spectral features and detectability of small, cyclic silicon carbide clusters

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F12-TZ-cCR: A Methodology for Faster and Still Highly Accurate Quartic Force Fields

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New accurate reference energies for the G2/97 test set

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Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes

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Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001)

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Ab initio potential energy surface and vibration-rotation energy levels of lithium monohydroxide

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Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term

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Space and laboratory discovery of HC3S+

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Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis Sets

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Benchmarking the Lithium–Thiophene Complex

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Explicitly Correlated Electrons in Molecules

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Gas-phase molecular formation mechanisms of cyanamide (NH2CN) and its tautomer carbodiimide (HNCNH) under Sgr B2(N) astrophysical conditions

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Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: Weighted core-valence correlation consistent basis sets for the 4delements Y-Pd

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Anharmonic Vibrational Frequencies and Spectroscopic Constants for the Six Conformers of 1,2-Diiminoethane: A Promising Prebiotic Molecule for Astronomical Detection

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Anharmonic Vibrational Spectroscopy of Germanium-Containing Clusters, GexC4–x and GexSi4–x (x = 0–4), for Interstellar Detection

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Spectroscopy and Photochemistry of OAlNO and Implications for New Metal Chemistry in the Atmosphere

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Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets

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Explicitly Correlated Methods within the ccCA Methodology

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Multipath VTST rate constants for D + methyl formate reactions: Importance of torsional anharmonicity and conformational flexibility for combustion chemistry

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Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

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Performance of Minnesota Functionals on Vibrational Frequency

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Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt

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Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study

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Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer

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The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes

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Theoretical rovibrational characterization of the cis/trans-HCSH and H2SC isomers of the known interstellar molecule thioformaldehyde

Natalia Inostroza-Pino, C. Zachary Palmer, Timothy J. Lee and Ryan C. Fortenberry

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Spectral characterization for small clusters of silicon and oxygen: SiO2, SiO3, Si2O3, & Si2O4

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Planetary and Space Science, 2020, 193, 105076
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Anharmonic fundamental vibrational frequencies and spectroscopic constants of the potential HSO2 radical astromolecule

Ryan C. Fortenberry and Joseph S. Francisco

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Fluoro Hydrogen Peroxide: A Plausible Molecular Form of Naturally-Occurring Fluorine

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ExoMol line lists – XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH

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Formation of AlO, AlOH, and Al(OH)3 in the Interstellar Medium and Circumstellar Envelopes of AGB Stars

Rebecca A. Firth, Kailey M. Bell and Ryan C. Fortenberry

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Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction

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Further Astrochemical Insights From Bond Strengths of Small Molecules Containing Atoms From the First Three Rows of the Periodic Table

Edmund S. Doerksen and Ryan C. Fortenberry

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Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

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Atomic orbital basis sets

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Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets

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Space and laboratory discovery of iminopentadienylidene, HNC5

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Formation and Destruction of Si6O12 Nanostructures in the Gas Phase: Applications to Grain Nucleation and Water Generation

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Anharmonic Frequencies of (MO)2 and Related Hydrides for M = Mg, Al, Si, P, S, Ca, and Ti and Heuristics for Predicting Anharmonic Corrections of Inorganic Oxides

Brent R. Westbrook and Ryan C. Fortenberry

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A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene

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F12+EOM Quartic Force Fields for Rovibrational Predictions of Electronically Excited States

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The MP2‐F12 method in the TURBOMOLE program package

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The Formation of Astromolecule Ethynyl Cyclopropenylidene (c-C3HCCH) from C2H and c-C3H2

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Computational Mechanistic Analysis of the Formation of the Magnesium Silicate Monomers MgSiO3 and Mg2SiO4

Athena R. Flint and Ryan C. Fortenberry

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Gas-phase spectra of MgO molecules: a possible connection from gas-phase molecules to planet formation

Katherine A. Kloska and Ryan C. Fortenberry

Monthly Notices of the Royal Astronomical Society, 2018, 474, 2055
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Theoretical Rotational and Vibrational Spectral Data for the Hypermagnesium Oxide Species Mg2O and Mg2O+

Athena R. Flint, Brent R. Westbrook and Ryan C. Fortenberry

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The Molpro quantum chemistry package

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The Journal of Chemical Physics, 2020, 152
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Laboratory and astronomical discovery of the cyanovinyl radical H2CCCN

C. Cabezas, J. Tang, M. Agúndez, K. Seiki, Y. Sumiyoshi, Y. Ohshima, B. Tercero, N. Marcelino, R. Fuentetaja, P. de Vicente, Y. Endo and J. Cernicharo

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Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme

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Laboratory detection and astronomical search of N-ethynylmethanimine, H2CNCCH

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Probing the basis set limit for thermochemical contributions of inner-shell correlation: balance of core-core and core-valence contributions

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Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide–Multireference Character Thwarts a Full Analysis of All Isomers

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The Formation of Monosubstituted Cyclopropenylidene Derivatives in the Interstellar Medium via Neutral–Neutral Reaction Pathways

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Calculation of the molecular integrals with the range-separated correlation factor

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