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Journal of Molecular Spectroscopy, ISSN 0022-2852, 07/2017, Volume 337, pp. 90 - 95
The 1:1 complex of tert-butyl alcohol with difluoromethane has been characterized by means of a joint experimental-computational investigation. Its rotational... 
Quantum chemistry | Weak hydrogen bonds | Rotational spectroscopy | DFT calculations | Non-covalent interactions | Hydrogen | Hydrogen bonding | Bonds | Analysis | Force and energy | Alcohols | quantum chemistry | rotational spectroscopy
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 01/2016, Volume 120, Issue 2, p. 173
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2005, Volume 123, Issue 2, pp. 024313 - 024313-14
The isomer pair H C S ∕ H S C and related cations have been studied by means of a highly accurate level of theory. For all the species investigated the... 
Journal Article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), ISSN 1432-881X, 03/2012, Volume 131, Issue 3, p. 1
Five C[H.sub.2]N.sub.2 isomers, namely cyanamide, carbodiimide, diazomethane, isocyanamide and nitrilimine, have been investigated at a high level of accuracy.... 
Water | Diazo compounds
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2016, Volume 120, Issue 27, pp. 5257 - 5263
State-of-the-art quantum-chemical computations have been employed to determine the accurate equilibrium structure of formamide and its symmetric dimer as well... 
HYDROGEN | GEOMETRIES | WAVE-FUNCTIONS | N-METHYLACETAMIDE DIMERS | CENTER-DOT-O=C | SPECTROSCOPIC PARAMETERS | EQUILIBRIUM | BONDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MICROWAVE-SPECTRUM | BASIS-SET | Amides | Chemical properties | Research | Quantum chemistry
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 4/2013, Volume 15, Issue 18, pp. 6595 - 667
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2009, Volume 113, Issue 52, pp. 14530 - 14535
For the first time, different procedures for extrapolating structural parameters to the complete basis set limit are compared. More precisely, a well-tested... 
EQUILIBRIUM STRUCTURES | WAVE-FUNCTIONS | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | DISSOCIATION PATHWAYS | CHEMISTRY, PHYSICAL | ATOMIZATION ENERGIES | BENCHMARK CALCULATIONS | SYSTEMATIC SEQUENCES | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | Molecular structure | Analysis | Valence
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2012, Volume 116, Issue 17, pp. 4381 - 4387
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2015, Volume 119, Issue 47, pp. 11614 - 11622
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 01/2017, Volume 117, Issue 2, pp. 129 - 138
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 11/2016, Volume 116, Issue 21, pp. 1513 - 1519
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 11/2011, Volume 13, Issue 48, pp. 21319 - 21327
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 02/2018, Volume 51, Issue 2, pp. 548 - 556
Conspectus The prediction and interpretation of structural properties are the starting points for a deep understanding of thermochemistry, kinetics, and... 
ROTATIONAL-CONSTANTS | DENSITY FUNCTIONALS | SPECTROMETER | GEOMETRIES | EQUILIBRIUM STRUCTURE | BENCHMARKING | IMPLEMENTATION | PARAMETERS | SPECTRUM | CONFORMERS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Astrophysical Journal, ISSN 0004-637X, 02/2018, Volume 854, Issue 2, p. 135
Despite the harsh conditions of the interstellar medium, chemistry thrives in it, especially in star-forming regions where several interstellar complex organic... 
ISM: molecules | ISM: abundances | RATE COEFFICIENTS | METHYL FORMATE | RECOMBINATION | ETHYLENE-GLYCOL | ASTRONOMY & ASTROPHYSICS | COMPLEX ORGANIC-MOLECULES | CHEMISTRY | INTERSTELLAR-MEDIUM | ACETALDEHYDE | GAUSSIAN-BASIS SETS | Physics - Solar and Stellar Astrophysics
Journal Article