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Chemical Physics Letters, ISSN 0009-2614, 01/2019, Volume 715, p. 190
Ab initio MP2/aug'-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to P(V) in reactions involving FCl and Cl.sub.2 as the oxidizing... 
Journal Article
Molecular Physics, ISSN 0026-8976, 06/2019, Volume 117, Issue 9-12, pp. 1117 - 1127
Ab initio MP2/aug'-cc-pVTZ calculations have been performed on pnicogen-bonded complexes with CO and CS as electron-pair donors to PH 2 X, for X = F, NC, OH,... 
shared bonds | geometry | Pnicogen bonds | spin-spin coupling constants | energy | Coupling (molecular) | Chemical bonds | Phosphorus | Spin-spin coupling
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2019, Volume 730, pp. 466 - 471
Binding energy profiles on the HN(CH)SX:OCS potential surfaces. Ab initio MP2/aug’-cc-pVTZ calculations were carried out to investigate HN(CH)SX:OCS potential... 
Structures | Binding energies | EOM-CCSD spin-spin coupling constants | Charge-transfer energies
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2019, Volume 730, p. 466
Ab initio MP2/aug'-cc-pVTZ calculations were carried out to investigate HN(CH)SX:OCS potential energy surfaces. Bound equilibrium complexes stabilized by... 
Spin coupling | Bonds | Force and energy
Journal Article
Molecules (Basel, Switzerland), ISSN 1420-3049, 09/2019, Volume 24, Issue 18, p. 3232
Ab initio Møller-Plesset perturbation theory (MP2)/aug'-cc-pVTZ calculations have been carried out in search of complexes, molecules, and transition structures... 
binding energies | structures | charge-transfer energies | noncovalent interactions | EOM-CCSD spin-spin coupling constants
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 06/2015, Volume 119, Issue 22, pp. 5853 - 5864
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2019, Volume 123, Issue 33, pp. 7270 - 7277
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 03/2012, Volume 116, Issue 11, pp. 3056 - 3060
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2019, Volume 715, pp. 190 - 194
Binding energy profiles on (H XP + ClF) potential surfaces. Ab initio MP2/aug′-cc-pVTZ calculations have been performed to examine the oxidation of P(III) to... 
Phosphorus oxidation | Transition structures | 13P chemical shieldings | P(III) binary complexes | EOM-CCSD spin-spin coupling constants | P(V) molecules | P chemical shieldings
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2019, Volume 123, Issue 18, pp. 3992 - 3999
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 04/2019, Volume 721, pp. 86 - 90
MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes SC:SHX, for X = NO , NC, F, Cl, CN, CCH, and... 
Structures | Binding energies | Bonding properties | Chemical shieldings | Spin-spin coupling constants
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 04/2019, Volume 721, p. 86
MP2/aug'-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes SC:SHX, for X = NO.sub.2, NC, F, Cl, CN, CCH,... 
Sulfur compounds | Spin coupling | Bonds | Force and energy | Investigations
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 06/2012, Volume 538, pp. 14 - 18
Ab initio MP2/aug'-cc-pVTZ calculations have been performed to determine if intermolecular P-P distances, Z-P-P angles, binding energies, P chemical... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2015, Volume 17, Issue 3, pp. 2259 - 2267
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 10/2017, Volume 121, Issue 41, p. 8017
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2018, Volume 122, Issue 9, pp. 2587 - 2597
Ab initio MP2/aug′-cc-pVTZ calculations have been carried out to investigate the six unique cyclic quaternary complexes FH:FH:FH:FH, FH:FH:FH:FCl,... 
Journal Article
Faraday Discussions, ISSN 1359-6640, 2017, Volume 203, pp. 29 - 45
Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to determine the effect of the presence of one halogen bond on the nature of the other in ternary... 
Coupling (molecular) | Anions | Chlorine | Binding energy | Chemical bonds | Bonding strength | Cations | Coupling | Curvature
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2016, Volume 18, Issue 47, pp. 32593 - 32601
Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to investigate hydrogen bonding, halogen bonding, and pnicogen bonding involving tetrahedral P-4... 
BODY PERTURBATION-THEORY | FUNCTIONALIZATION | ACTIVATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | PROTON AFFINITIES | WHITE PHOSPHORUS | GAUSSIAN-BASIS SETS | COUPLING-CONSTANTS | METAL-COMPLEXES | PAIR
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 07/2016, Volume 120, Issue 28, p. 5745
Journal Article
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