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Pregled bibliografske jedinice broj: 483625

Calculated enthalpies of formation for molecules containing hydrogen, bromide and some first and second row atoms

Balažić, Denis; Duduković, Maja; Fegeš, Maja; Illeš, Maja; Jeličić, Ivana; Katulić, Zlatko; Kovaček, Damir; Ninčević, Antonela; Perić, Gordana; Putnik, Predrag et al.
Calculated enthalpies of formation for molecules containing hydrogen, bromide and some first and second row atoms // The 18th Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences Math/Chem/Comp/2003 : program & book of abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko (ur.).
Zagreb: Institut Ruđer Bošković, 2003. str. 7-7 (predavanje, nije recenziran, sažetak, znanstveni)

CROSBI ID: 483625 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Calculated enthalpies of formation for molecules containing hydrogen, bromide and some first and second row atoms

Autori
Balažić, Denis ; Duduković, Maja ; Fegeš, Maja ; Illeš, Maja ; Jeličić, Ivana ; Katulić, Zlatko ; Kovaček, Damir ; Ninčević, Antonela ; Perić, Gordana ; Putnik, Predrag ; Urbanovski, Roman ; Vazdar, Mario ; Vlašić, Ignacija

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
The 18th Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences Math/Chem/Comp/2003 : program & book of abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko - Zagreb : Institut Ruđer Bošković, 2003, 7-7

ISBN
953-6690-27-6

Skup
Dubrovnik International Course and Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences (18 ; 2003)

Mjesto i datum
Dubrovnik, Hrvatska, 23.06.2003. - 28.06.2003

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
ab initio ; DFT ; heat of formation

Sažetak
In this work simple protocols are descibed in order to convert ab initio energies to accurate heats of formation for molecules containing carbon, hydrogen, oxygen, nitrogen, fluorine, chlorine, bromine, silicon, sulphur and phosphorus atoms. Protocols are developed and tested on data set of large number of compounds including planar and non planar, acyclic, cyclic and polycyclic, alcohols, aldehydes, ketones, acids, ethers, peroxides, anhydrides, lactones, oxides, etc. Enthalpies of formation are calculated with method of linear regression for previously calculated energies. Energies are calculated by semiempirical AM1 method, and ab initio HF and DFT B3LYP methods on various bassis sets. The experimental heat of formation covers a wide range of energy. Minimal difference in experimental and calculated heat of formation obtained in the described procedure was 2 kcal/mol.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Ustanove:
Prehrambeno-biotehnološki fakultet, Zagreb

Profili:

Avatar Url Predrag Putnik (autor)

Avatar Url Ignacija Vlašić (autor)

Avatar Url Maja Dent (autor)

Avatar Url Damir Kovaček (autor)

Avatar Url Ivana Jeličić (autor)

Avatar Url Antonela Ninčević Grassino (autor)

Avatar Url Mario Vazdar (autor)

Citiraj ovu publikaciju:

Balažić, Denis; Duduković, Maja; Fegeš, Maja; Illeš, Maja; Jeličić, Ivana; Katulić, Zlatko; Kovaček, Damir; Ninčević, Antonela; Perić, Gordana; Putnik, Predrag et al.
Calculated enthalpies of formation for molecules containing hydrogen, bromide and some first and second row atoms // The 18th Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences Math/Chem/Comp/2003 : program & book of abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko (ur.).
Zagreb: Institut Ruđer Bošković, 2003. str. 7-7 (predavanje, nije recenziran, sažetak, znanstveni)
Balažić, D., Duduković, M., Fegeš, M., Illeš, M., Jeličić, I., Katulić, Z., Kovaček, D., Ninčević, A., Perić, G. & Putnik, P. (2003) Calculated enthalpies of formation for molecules containing hydrogen, bromide and some first and second row atoms. U: Graovac, A., Pokrić, B. & Smrečki, V. (ur.)The 18th Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences Math/Chem/Comp/2003 : program & book of abstracts.
@article{article, author = {Bala\v{z}i\'{c}, Denis and Dudukovi\'{c}, Maja and Fege\v{s}, Maja and Ille\v{s}, Maja and Jeli\v{c}i\'{c}, Ivana and Katuli\'{c}, Zlatko and Kova\v{c}ek, Damir and Nin\v{c}evi\'{c}, Antonela and Peri\'{c}, Gordana and Putnik, Predrag and Urbanovski, Roman and Vazdar, Mario and Vla\v{s}i\'{c}, Ignacija}, year = {2003}, pages = {7-7}, keywords = {ab initio, DFT, heat of formation}, isbn = {953-6690-27-6}, title = {Calculated enthalpies of formation for molecules containing hydrogen, bromide and some first and second row atoms}, keyword = {ab initio, DFT, heat of formation}, publisher = {Institut Ru\djer Bo\v{s}kovi\'{c}}, publisherplace = {Dubrovnik, Hrvatska} }
@article{article, author = {Bala\v{z}i\'{c}, Denis and Dudukovi\'{c}, Maja and Fege\v{s}, Maja and Ille\v{s}, Maja and Jeli\v{c}i\'{c}, Ivana and Katuli\'{c}, Zlatko and Kova\v{c}ek, Damir and Nin\v{c}evi\'{c}, Antonela and Peri\'{c}, Gordana and Putnik, Predrag and Urbanovski, Roman and Vazdar, Mario and Vla\v{s}i\'{c}, Ignacija}, year = {2003}, pages = {7-7}, keywords = {ab initio, DFT, heat of formation}, isbn = {953-6690-27-6}, title = {Calculated enthalpies of formation for molecules containing hydrogen, bromide and some first and second row atoms}, keyword = {ab initio, DFT, heat of formation}, publisher = {Institut Ru\djer Bo\v{s}kovi\'{c}}, publisherplace = {Dubrovnik, Hrvatska} }

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