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Journal : SPIN: Jurnal Kimia

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COMPUTATIONAL STUDY: THE EFFECT OF BASIS SET ON THE ENERGY STABILITY OF HYDROCARBONS AND HALOGENIC ACIDS Nilawati; Priadana, Yogi Surya; Priadana, Yoga Surya; Azani, Zainina; Solin, Mardia; Hamidah; Pratiwi, Ika Bella
SPIN JURNAL KIMIA & PENDIDIKAN KIMIA Vol. 6 No. 2 (2024): July - December 2024
Publisher : UIN Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20414/spin.v6i2.10289

Abstract

This research is motivated by the many base sets contained in computational calculations. The selection and use of base sets play an important role in determining the accuracy of the calculation of theoretical molecular properties as well as in lowering the BSSE (base set superposition error). This study aims to analyze the influence of base set variations on the calculation of hydrocarbon and halogen acid energy stability using computational methods. The research method used is an experimental method. Molecular modeling using Avogadro software with the molecules used are halogen acid molecules and alkanes C1 - C5. The calculation uses NwChem software with the DFT method, functional BL3YP with 4 different base sets, namely STO-3G, 321-G, cc-pVDZ, and cc-pVTZ. The resulting data is then analyzed and compared with database calculations. The results of the study show that the higher the base set used, the more accurate the calculation results obtained. The base set that shows the most accurate results in this study is cc-pVTZ. However, it should be noted that the most accurate set bases can be different for each molecule. 
Co-Authors Abd, Yusrizan Amirah Basry Amrina Rosyada Anwar, Syahferi Arni Utamaningsih Azani, Zainina Badaruddin, Rahma Badjeber, Rafiq Balqis Nurmauli Damanik Beri Saputra, Reza Budi Dharmono Tulaka Citra Etika Debby Syukriani Dudut Tanjung Endang Setyowati Fachri Farhan Farhan Fat, Nelzi Fitriani, Junjun Gunawan, Syahrul HAMIDAH Harry Andheska Heri Junaidi Herijanto, Pudji Hikmah Endraswati Husaini Husniati I Kadek Rupawan Ikhwan Irma Valentina Manurung Irwan W Ismayadi, Ismayadi Isnaini Leo Shanty Khaira, Nuswatul Lalu Hamdian Affandi Legi Elfitra Manaf, Salmiani Abdul Marliza Maskur Mawardi Megawaty, Merti Mismiwati Muhammad Ardi Munir Muhammad Ihsan Akib Nasriyah Nesha Rizky Ashari Nisa, Nur Fadhillah Hidayatul Nur Syamsi Nurhafizah Nurhafizah Nurhayati, Nurhayati Nursupiamin Nursupiamin, Nursupiamin Oktavia, Lyly Pratiwi, Ika Bella Prayitno Priadana, Yoga Surya Priadana, Yogi Surya Rafindo Riswan Salat , Junaidi Solin, Mardia Supriyanti Syahrul Gunawan Syamsiana, Ika Noer Tessa Dwi Leoni Toni Malvin Trigina Wafiq Nadzifah Ahyani Yeniwati, Desi Yeniwati, Desy Zulfan