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G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Quantitative quantum chemistry
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Bias-Free Chemically Diverse Test Sets from Machine Learning
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Hydride Dissociation Energies of Six-Membered Heterocyclic Organic Hydrides Predicted by ONIOM-G4Method
inferred← citeshttps://doi.org/10.1021/cr5004419openalex-snapshot
The ONIOM Method and Its Applications
inferred← citeshttps://doi.org/10.1021/ct200396xopenalex-snapshot
Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures
inferred← citeshttps://doi.org/10.1021/ct3004723openalex-snapshot
Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MP n , and SCS-MP n Procedures—A Caveat
inferred← citeshttps://doi.org/10.1021/ct300495mopenalex-snapshot
Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures
inferred← citeshttps://doi.org/10.1021/ct300603dopenalex-snapshot
Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction
inferred← citeshttps://doi.org/10.1021/ct300632popenalex-snapshot
W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational Cost
inferred← citeshttps://doi.org/10.1021/ct4005323openalex-snapshot
W3X: A Cost-Effective Post-CCSD(T) Composite Procedure
inferred← citeshttps://doi.org/10.1021/ct500506topenalex-snapshot
Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals
inferred← citeshttps://doi.org/10.1021/es202749hopenalex-snapshot
Thermodynamics of Dimethylarsinic Acid and Arsenate Interactions with Hydrated Iron-(Oxyhydr)oxide Clusters: DFT Calculations
inferred← citeshttps://doi.org/10.1021/ja3006379openalex-snapshot
New Insights into the Mechanism of Amine/Nitroxide Cycling during the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers
inferred← citeshttps://doi.org/10.1021/jacs.5b12518openalex-snapshot
From C 60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes
inferred← citeshttps://doi.org/10.1021/jacs.8b05618openalex-snapshot
Thermal O–H Bond Activation of Water As Mediated by Heteronuclear [Al2Mg2O5]•+: Evidence for Oxygen-Atom Scrambling
inferred← citeshttps://doi.org/10.1021/jp301499yopenalex-snapshot
Assessment of Theoretical Procedures for Calculating Barrier Heights for a Diverse Set of Water-Catalyzed Proton-Transfer Reactions
inferred← citeshttps://doi.org/10.1021/jp302542zopenalex-snapshot
BDE261: A Comprehensive Set of High-Level Theoretical Bond Dissociation Enthalpies
inferred← citeshttps://doi.org/10.1021/jp306150uopenalex-snapshot
Comment on the Ionization Energy of B2F4
inferred← citeshttps://doi.org/10.1021/jp310048fopenalex-snapshot
Effect of Substituents on the Preferred Modes of One-Electron Reductive Cleavage of N–Cl and N–Br Bonds
inferred← citeshttps://doi.org/10.1021/jp401248ropenalex-snapshot
Hierarchy of Relative Bond Dissociation Enthalpies and Their Use to Efficiently Compute Accurate Absolute Bond Dissociation Enthalpies for C–H, C–C, and C–F Bonds
inferred← citeshttps://doi.org/10.1021/jp501256fopenalex-snapshot
Effect of Protonation State and Interposed Connector Groups on Bond Dissociation Enthalpies of Alcohols and Related Systems
inferred← citeshttps://doi.org/10.1021/jp503794jopenalex-snapshot
Modeling Spin-Forbidden Monomer Self-Initiation Reactions in Spontaneous Free-Radical Polymerization of Acrylates and Methacrylates
inferred← citeshttps://doi.org/10.1021/jp511403aopenalex-snapshot
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies
inferred← citeshttps://doi.org/10.1038/nchem.1625openalex-snapshot
Switching radical stability by pH-induced orbital conversion
inferred← citeshttps://doi.org/10.1038/s41467-023-37726-zopenalex-snapshot
Collagen breaks at weak sacrificial bonds taming its mechanoradicals
inferred← citeshttps://doi.org/10.1038/s41524-025-01763-7openalex-snapshot
Machine learning augmented design of 2D magnet with planar cyclo-tetranitrogen: ambient thermal stability from quantum to mesoscale
inferred← citeshttps://doi.org/10.1038/s41598-024-60741-zopenalex-snapshot
Experimental detection of the diamino-pentazolium cation and theoretical exploration of derived high energy materials
inferred← citeshttps://doi.org/10.1039/c3cc43244kopenalex-snapshot
Gas-phase infrared spectrum and acidity of the radical cation of 9-methylguanine
inferred← citeshttps://doi.org/10.1039/c5cp07619fopenalex-snapshot
Hydrogen-atom attack on phenol and toluene is ortho-directed
inferred← citeshttps://doi.org/10.1039/c5nj01354bopenalex-snapshot
Theoretical study on homolytic C(sp 2 )–O cleavage in ethers and phenols
inferred← citeshttps://doi.org/10.1039/c6cp05064fopenalex-snapshot
Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers
inferred← citeshttps://doi.org/10.1039/c6sc01726fopenalex-snapshot
Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion
inferred← citeshttps://doi.org/10.1039/c6sc03787aopenalex-snapshot
Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry
inferred← citeshttps://doi.org/10.1039/c7tc03853dopenalex-snapshot
Spectroscopic, electronic and computational properties of a mixed tetrachalcogenafulvalene and its charge transfer complex
inferred← citeshttps://doi.org/10.1039/c9cp06792bopenalex-snapshot
How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters?
inferred← citeshttps://doi.org/10.1039/c9re00442dopenalex-snapshot
Experimental and computational investigations of C–H activation of cyclohexane by ozone in liquid CO 2
inferred← citeshttps://doi.org/10.1039/d1cp01659hopenalex-snapshot
Polycyclic aromatic hydrocarbons: from small molecules through nano-sized species towards bulk graphene
inferred← citeshttps://doi.org/10.1039/d1cp03702aopenalex-snapshot
Gas-phase thermochemistry of polycyclic aromatic hydrocarbons: an approach integrating the quantum chemistry composite scheme and reaction generator
inferred← citeshttps://doi.org/10.1039/d2ra04002fopenalex-snapshot
Bond dissociation energies of X–H bonds in proteins
inferred← citeshttps://doi.org/10.1039/d3cp01037fopenalex-snapshot
Formation and reactivity of NHC-boryl radicals: insight into substituent effect from theoretical calculations
inferred← citeshttps://doi.org/10.1039/d4cp04699dopenalex-snapshot
Structural evolution and electronic properties of boron sulfides (B 2 S 3 ) n ( n = 1–6): insights from DFT calculations
inferred← citeshttps://doi.org/10.1039/d5cp01727kopenalex-snapshot
Unimolecular decomposition of pentacyclic carbonates: a computational kinetic study
inferred← citeshttps://doi.org/10.1055/a-2256-2800openalex-snapshot
Modification of an N-Methyl Group toward a New Energetic Melt-Castable Material with a Good Energy-Stability Balance
inferred← citeshttps://doi.org/10.1063/1.3697678openalex-snapshot
Explicitly correlated Wn theory: W1-F12 and W2-F12
inferred← citeshttps://doi.org/10.1063/1.4952427openalex-snapshot
G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements
inferred← citeshttps://doi.org/10.1063/5.0032713openalex-snapshot
Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of formation enthalpies
inferred← citeshttps://doi.org/10.1063/5.0043046openalex-snapshot
Prototypical π–π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods
inferred← citeshttps://doi.org/10.1063/5.0073974openalex-snapshot
Photodissociation dynamics of CF3CHO: C–C bond cleavage
inferred← citeshttps://doi.org/10.1063/5.0182164openalex-snapshot
Diffusion Monte Carlo method for barrier heights of multiple proton exchanges and complexation energies in small water, ammonia, and hydrogen fluoride clusters
inferred← citeshttps://doi.org/10.1063/5.0264222openalex-snapshot
Specialized modification to the G4 composite method for computing formation enthalpies of nitrophenyl and nitrogen-heterocycle organic compounds
inferred← citeshttps://doi.org/10.1071/ch14040openalex-snapshot
Predicting pKa in Implicit Solvents: Current Status and Future Directions*
inferred← citeshttps://doi.org/10.1071/ch19276openalex-snapshot
Thermochemistry of Guanine Tautomers Re-Examined by Means of High-Level CCSD(T) Composite Ab Initio Methods*
inferred← citeshttps://doi.org/10.1071/ch24130openalex-snapshot
Three decades of quantum science: how quantum chemistry transformed thermochemical database generation for benchmarking DFT and machine learning
inferred← citeshttps://doi.org/10.1080/00268976.2011.587457openalex-snapshot
The keto-enol equilibrium in substituted acetaldehydes: focal-point analysis andab initiolimit
inferred← citeshttps://doi.org/10.1080/00268976.2012.698316openalex-snapshot
Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?
inferred← citeshttps://doi.org/10.1080/00268976.2014.986238openalex-snapshot
An assessment of theoretical procedures forπ-conjugation stabilisation energies in enones
inferred← citeshttps://doi.org/10.1080/00268976.2015.1081418openalex-snapshot
Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?
inferred← citeshttps://doi.org/10.1080/00268976.2023.2263593openalex-snapshot
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?
inferred← citeshttps://doi.org/10.1080/0144235x.2019.1677062openalex-snapshot
Application of quantum chemical methods in polymer chemistry
inferred← citeshttps://doi.org/10.1088/2516-1075/ac9bb3openalex-snapshot
High-level quantum chemistry exploration of reduction by group-13 hydrides: insights into the rational design of bio-mimic CO 2 reduction
inferred← citeshttps://doi.org/10.1139/cjc-2016-0272openalex-snapshot
Thermochemistry of icosahedral closo-dicarboranes: a composite ab initio quantum-chemical perspective
inferred← citeshttps://doi.org/10.1515/pac-2016-1116openalex-snapshot
How to computationally calculate thermochemical properties objectively, accurately, and as economically as possible
inferred← citeshttps://doi.org/10.21203/rs.3.rs-199769/v1openalex-snapshot
Photodissociation of CF3CHO provides a new source of CHF3 (HFC-23) in the atmosphere: implications for new refrigerants.
inferred← citeshttps://doi.org/10.26434/chemrxiv.12647033openalex-snapshot
Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
inferred← citeshttps://doi.org/10.3390/ijms25158530openalex-snapshot
Multi-Level Protocol for Mechanistic Reaction Studies Using Semi-Local Fitted Potential Energy Surfaces
inferred← citeshttps://doi.org/10.3390/ma18051077openalex-snapshot
Effect of Different Substituents on the Properties of 4-R-1,5-Diaminotetrazolium Pentazolate Salts
inferred← citeshttps://doi.org/10.3390/molecules31183203openalex-snapshot
Isomerism as a Design Tool: Tuning the Energy–Safety Balance of a Fused Pyrazolo-Triazine N-Oxide Energetic Material
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