H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH1pcJ-n and BHandH1XZP Kohn -Sham limits

Magnetic Resonance in Chemistry

Volumn 47, Issue 11, 2009, Pages 959-970

  Kupka, Teobald ^a  

^a UNIVERSITY OF OPOLE   (Poland)

Author keywords

BHandH DFT; F2 and F2O; H2; H2O; HF; Nuclear magnetic shielding constants; Nuclear spin spin coupling constants; PcS n and pcJ n basis set; XZP

Indexed keywords

MAGNETIC SHIELDING;

BASIS SETS; BHANDH DFT; F2 AND F2O; H2; H2O; HF; MAGNETIC SHIELDING CONSTANT; NUCLEAR MAGNETIC SHIELDING CONSTANT; NUCLEAR MAGNETIC SHIELDINGS; NUCLEAR SPIN-SPIN COUPLING CONSTANT; NUCLEAR SPINS; PCS-N AND PCJ-N BASE SET; SPIN-SPIN COUPLING CONSTANTS; XZP;

SPIN DYNAMICS;

EID: 70350006844     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2500     Document Type: Article

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