What keywords should I use for interpolated single point energy calculations at CC level of theory in Gaussian 16 using DEF2TZVPPD basis set?
The resin bonded carbon containing refractories are aged before use. How time of aging is determined? And mechanism behind aging.
23 July 2024 3,205 0 View
I am new to research. The boiling point of triethyl amine (NEt3) is 89 degrees centigrade. I am skeptical that when I will let the hydrogen escape which is getting generated in situ, I will also...
21 July 2024 7,284 4 View
Sometimes I see the shadow like bands and its not true band. I want to know that what's the reason for it. I am using 2% gel for running genotyping samples I have uploaded the gel picture in both...
19 July 2024 148 6 View
What is the future scope of acoustic emission?
17 July 2024 1,510 1 View
I have a small molecule reagent with a boc-protected amino group. Now the reaction needs to be reacted at 37°C for 30 h. Is this protection group stable?
12 July 2024 3,745 2 View
I am trying to measure the plasmon resonance angle of gold film and pure water using the Kretschmann configuration and a 633nm laser. Without flowing water over the gold, I can detect a clear...
10 July 2024 4,719 3 View
Hello! I am facing a problem, I tried using pdb2gmx to generate topology file but it shows error HEA residue not found then I tried copying the forcefield file and edited accordingly but again...
24 June 2024 1,242 0 View
I'm conducting research on photoplethysmography (PPG) signals obtained from smartwatches worn on the wrist. The main goal is to analyze the PPG waveform and extract key fiducial points and...
13 June 2024 3,286 0 View
The Acid aging in paper samples
10 June 2024 6,456 2 View
Why is there no peak shift in FTIR-ATR after the amine-modified polystyrene nanoplastics (PS-NH2) adsorption onto the NIPAAM/CMC hydrogel materials? I have repeated the tests, but I have gotten...
09 June 2024 9,007 6 View
Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...
09 August 2024 5,444 7 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...
11 July 2024 2,498 1 View
I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...
08 July 2024 7,551 1 View
I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...
01 July 2024 4,192 3 View
how to rectify that error and also I need some clarification regarding how to put scan in gaussian software
26 June 2024 735 2 View