Can anyone share the detailed steps of calculating the energy difference between S1 and T1 states of a molecule in gaussian 16 software?
Suppose the electrocatalysis time is 8h
10 August 2024 5,677 2 View
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01 August 2024 711 1 View
"How has Leader Sheikh Hasina's government allegedly responded to student protests, including the reported killing of over 500 students, as well as arrests, custody, remand, and the involvement of...
29 July 2024 2,181 7 View
How the damages of building and shopping centers affected the south African economy?
24 July 2024 5,401 2 View
After World War, we have seen the formation of the United Nations. The sovereign body for peacekeeping but with regards to the Russia-Ukraine war it is visible that the UN seems to be ineffective...
18 July 2024 4,674 4 View
It has been a quite long time since the Russia and Ukraine war has been going on and if we see the context of Geopolitics and International Relations we don't see a mediation between the two...
18 July 2024 6,737 4 View
Bangor University, wales, Uk
27 June 2024 1,845 0 View
Japan
27 June 2024 5,893 0 View
Environment and GIs
25 June 2024 1,875 3 View
GIS
25 June 2024 6,236 1 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
what is the keyword to add omegaB97X functional in gaussian input file?
20 June 2024 7,158 3 View