Quantitative prediction of gas-phase 15N and 31P nuclear magnetic shielding constants

Journal of Chemical Physics

Volumn 132, Issue 6, 2010, Pages

  Prochnow, Eric ^a   Auer, Alexander A ^b,c  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b CHEMNITZ UNIVERSITY OF TECHNOLOGY   (Germany)

^c MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO BENCHMARK; BASIS SETS; BENCHMARK STUDY; CCSD; CHEMICAL SHIELDING; COUPLED-CLUSTER SINGLES AND DOUBLES; DFT LEVELS; ELECTRON CORRELATION EFFECT; GASPHASE; HARTREE-FOCK; MEAN DEVIATION; NUCLEAR MAGNETIC SHIELDINGS; PERTURBATIVE TREATMENT; PLESSET PERTURBATION THEORY; QUANTITATIVE PREDICTION; SECOND ORDERS; SELF-CONSISTENT FIELD; SHIELDING CONSTANTS; TRIPLE EXCITATION; TRIPLE-ZETA QUALITY; VIBRATIONAL EFFECTS; ZERO-POINT;

DENSITY FUNCTIONAL THEORY; ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; KNOWLEDGE BASED SYSTEMS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

MAGNETIC SHIELDING;

EID: 76749115809     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3310282     Document Type: Article

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