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Journal of Computational Chemistry, ISSN 0192-8651, 01/2019, Volume 40, Issue 1, pp. 229 - 236
The optimized geometries, vibrational frequencies, and dissociation energies from MP2 and CCSD(T) computations with large correlation consistent basis sets are... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2018, Volume 39, Issue 14, pp. 839 - 843
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2016, Volume 12, Issue 4, pp. 1534 - 1541
This article details the re-examination of low-lying stationary points on the potential energy surfaces (PESs) of two challenging noncovalent homogeneous... 
Index Medicus
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2016, Volume 12, Issue 4, pp. 1534 - 1541
This article details the re-examination of low-lying stationary points on the potential energy surfaces (PESs) of two challenging noncovalent homogeneous... 
Perturbation theory | Potential energy | Correlation | Computation | Electronics | Dimers | Minima | Optimization
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2018, Volume 122, Issue 21, pp. 4902 - 4908
Even though (H2O)2 and (HF)2 are arguably the most thoroughly characterized prototypes for hydrogen bonding, their heterogeneous analogue H2O···HF has received... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2015, Volume 11, Issue 5, pp. 2126 - 2136
A series of (H2O)n clusters ranging from the dimer to the hexamer have been characterized with the CCSD(T) and the 2-body:Many-body CCSD(T):MP2 methods near... 
Models, Molecular | Thermodynamics | Quantum Theory | Hydrogen Bonding | Water - chemistry | Index Medicus
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 04/2009, Volume 113, Issue 15, pp. 3555 - 3559
MP2 and CCSD(T) complete basis set (CBS) limit relative electronic energies (Delta E-e) have been determined for eight low-lying structures of the water... 
VIBRATIONAL FREQUENCIES | MOLLER-PLESSET | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BINDING-ENERGIES | CAGE FORM | COMPUTATIONS | SPECTRA | PI-PI INTERACTIONS | COUPLED-CLUSTER CALCULATIONS | MOLECULES | Water | Thermal properties | Chemical reaction, Rate of | Molecular structure | Analysis | Chemical properties | Structure
Journal Article
Molecular Physics, ISSN 0026-8976, 06/2019, Volume 117, Issue 9-12, pp. 1413 - 1420
The optimised structures, electronic dissociation energies and harmonic vibrational frequencies of microhydrated halide ions have been probed with the MP2 and... 
microsolvation | QM:QM | many body expansion | halide-water clusters | Accuracy | Electronic structure | Halides | Quantum mechanics | Clusters | Frequency analysis | Fluorides
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2015, Volume 1072, pp. 21 - 27
The focus of this paper is the weakly-bound H 2 O⋯O 2 van der Waals dimer. The global minimum has an electronic dissociation energy of 0.70kcalmol -1 at the... 
CCSD(T) CBS limit | Harmonic vibrational frequencies | Atmospheric van der Waals complexes | Oxygen water dimer
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2015, Volume 1072, p. 21
The global minimum on the H.sub.2O[midline horizontal ellipsis]O.sub.2 potential energy surface has been identified with an electronic dissociation energy of... 
Force and energy
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2015, Volume 1072, p. 21
The global minimum on the H.sub.2Oa[macron]O.sub.2 potential energy surface has been identified with an electronic dissociation energy of 0.65kcalmol.sup.-1 at... 
Force and energy
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2014, Volume 35, Issue 6, pp. 479 - 487
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2014, Volume 35, Issue 6, p. 479
  This work characterizes eight stationary points of the P^sub 2^ dimer and six stationary points of the PCCP dimer, including a newly identified minimum on... 
Geometry | Energy | Optimization | Dispersion | Symmetry
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2015, Volume 1072, pp. 21 - 27
The global minimum on the H O⋯O potential energy surface has been identified with an electronic dissociation energy of 0.65 kcal mol at the UCCSD(T) complete... 
CCSD(T) CBS limit | Harmonic vibrational frequencies | Oxygen water dimer | Atmospheric van der Waals complexes
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2018, Volume 39, Issue 14, pp. 839 - 843
Journal Article
ISSN 1463-9076, 10/2018, Volume 2, Issue 4, pp. 25967 - 25973
Water and hydrogen sulfide will bind with every atomic cation from the first three rows of the periodic table. While some atoms bind more tightly than others,... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2011, Volume 7, Issue 9, pp. 2753 - 2760
The structures of more than 70 low-lying water clusters ranging in size from (H2O)3 to (H2O)10 have been fully optimized with several different quantum... 
Journal Article
Molecules, ISSN 1420-3049, 07/2019, Volume 24, Issue 14, p. 2523
A recent computational analysis of the stabilizing intramolecular OH⋯O contact in 1,2-dialkyl-2,3-epoxycyclopentanol diastereomers has been extended to... 
intramolecular hydrogen bonding | semipinacol rearrangement | vibrational frequencies | density functional theory (DFT) | coupled-cluster theory
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2006, Volume 427, Issue 1, pp. 185 - 191
The MC QM:QM method can accurately reproduce high-level energetics for a weakly bound cluster by essentially treating all 2-body interactions with a high-level... 
STATES | QM/QM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | ATOMS | BASIS-SETS | MODEL | ENERGIES | EXCHANGE | DIMERS | WATER
Journal Article
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