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Ground and excited state hydrogen bonding effects of 6-aminocoumarin in water: An ab initio study

✍ Scribed by Krystkowiak, Ewa; Bachorz, Rafał A.; Koput, Jacek

Book ID
125857859
Publisher
Elsevier Science
Year
2015
Tongue
English
Weight
520 KB
Volume
112
Category
Article
ISSN
0143-7208

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Three hydrogen-bonded minima on the phenol-water, C6H50H-H20, potential energy surface were located with 3-21G and 6-31G\*\* basis sets at both Hartree-Fock and MP2 levels of theory. MP2 binding energies were computed using large "correlation consistent" basis sets that included extra diffuse functi