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We found 2 data for "density functional theory"

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NO. DATASET TITLE
1.
DFT ANALYSIS OF 3-(4-METHOXYPHENYL)-1-PHENYLPROP-2-EN-1-ONE (MNYAD_1539) IN GAS PHASE
DESCRIPTION : The molecules were constructed using Avogadro. The calculations were performed with the program Gaussian 09 (g09). The method used was density functional theory (DFT) utilizing B3LYP function and 6-31G*/6-31G* basis set. A second set of calculations were performed with DFT and B3LYP functional this time using 6-31G*/cc-PVTZ basis set. The g09 outputs were processed with Avogadro and the calculated transmission IR spectra were generated.
CONTRIBUTOR : MOHD RASHIDI BIN ABDULL MANAP (11/05/2023 12:01 PM)
FACULTY : FAKULTI SAINS
PUBLICATION : 0 ; FILE IN : HDFS 
HAS VIEWS : 2096 ; FOLDER IN PROJECT : 1 ; FILE IN PROJECT : 1 ; DOWNLOAD : 0 ;
KEYWORD : [Computational Organic Chemistry]
2.
DFT ANALYSIS OF EDA-MODIFIED HXL POLY(AN-CO-DVB-CO-VBC) (MNA2) IN GAS PHASE
DESCRIPTION : MNA2 is labelled as EDA-MODIFIED HXL POLY(AN-CO-DVB-CO-VBC)
CONTRIBUTOR : MOHD RASHIDI BIN ABDULL MANAP (11/05/2023 08:40 AM)
FACULTY : FAKULTI SAINS
PUBLICATION : 0 ; FILE IN : HDFS 
HAS VIEWS : 1028 ; FOLDER IN PROJECT : 1 ; FILE IN PROJECT : 1 ; DOWNLOAD : 0 ;
KEYWORD : [Density Functional Theory]

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