CCSD(T)

The curious case of DMSO: A CCSD(T)/CBS(aQ56+d) benchmark and DFT study
This work addresses the pathological behavior of the energetics of dimethyl sulfoxide and related sulfur-containing compounds by …
Laura N. Olive, Eric Van Dornshuld, Charles Edwin Webster
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The curious case of DMSO: A CCSD(T)/CBS(aQ56+d) benchmark and DFT study
Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies
This article details the re-examination of low-lying stationary points on the potential energy surfaces (PESs) of two challenging …
Eric Van Dornshuld, Gregory S. Tschumper
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Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies
Peptide Bond Formation via Glycine Condensation in the Gas Phase
Four unique gas phase mechanisms for peptide bond formation between two glycine molecules have been mapped out with quantum mechanical …
Eric Van Dornshuld, Robert A. Vergenz, Gregory S. Tschumper
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Peptide Bond Formation via Glycine Condensation in the Gas Phase
Homogeneous and Heterogeneous Noncovalent Dimers of Formaldehyde and Thioformaldehyde: Structures, Energetics, and Vibrational Frequencies
This work provides the first characterization of five stationary points of the homogeneous thioformaldehyde dimer, (CH2S)2, and seven …
Eric Van Dornshuld, Christina M. Holy, Gregory S. Tschumper
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Homogeneous and Heterogeneous Noncovalent Dimers of Formaldehyde and Thioformaldehyde: Structures, Energetics, and Vibrational Frequencies
Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2 and (PCCP)2
This work characterizes eight stationary points of the P2 dimer and six stationary points of the PCCP dimer, including a newly …
Eric Van Dornshuld, Gregory S. Tschumper
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Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2 and (PCCP)2