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Toward chemical accuracy in the computation of NMR shieldings: the PBE0 model

✍ Scribed by Carlo Adamo; Vincenzo Barone

Book ID
108312669
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
77 KB
Volume
298
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

The inclusion of correlation in the calc
The inclusion of correlation in the calculation of phosphorus NMR chemical shieldings
✍ D. B. Chesnut; E. F. C. Byrd πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 543 KB

## The effects of including correlation in the calculation of phosphorus nuclear magnetic resonance (NMR) chemical shielding has been investigated for a variety of molecules in the Hartree-Fock, second-order Mder-Plesset (MP2), and estimated infinite-order Merller-Plesset theory ab initio approaches