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Barcelona Supercomputing Center
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Issue Date
Title
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Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
13-Apr-2022
/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/d octdt_d
Ciotti, Anna
;
Sahm, Constantin
;
Badiani, Vivek
;
Sokołowski, Kamil
;
Neri, Gaia
;
Cowan, Alexander
;
Reisner, Erwin
vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex
Geometry optimization
DFT
-
-710.55902381; eV
13-Apr-2022
/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/b octdt_b
Ciotti, Anna
;
Sahm, Constantin
;
Badiani, Vivek
;
Sokołowski, Kamil
;
Neri, Gaia
;
Cowan, Alexander
;
Reisner, Erwin
vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex
Geometry optimization
DFT
-
-710.90050909; eV
13-Apr-2022
/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/g octdt_g
Ciotti, Anna
;
Sahm, Constantin
;
Badiani, Vivek
;
Sokołowski, Kamil
;
Neri, Gaia
;
Cowan, Alexander
;
Reisner, Erwin
vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex
Geometry optimization
DFT
-
-710.78819243; eV
13-Apr-2022
/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/e octdt_e
Ciotti, Anna
;
Sahm, Constantin
;
Badiani, Vivek
;
Sokołowski, Kamil
;
Neri, Gaia
;
Cowan, Alexander
;
Reisner, Erwin
vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex
Geometry optimization
DFT
-
-710.87780605; eV
13-Apr-2022
/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/ab bidentate_ab
Ciotti, Anna
;
Sahm, Constantin
;
Badiani, Vivek
;
Sokołowski, Kamil
;
Neri, Gaia
;
Cowan, Alexander
;
Reisner, Erwin
vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex
Geometry optimization
DFT
-
-710.92249861; eV
Results 121-125 of 125 (Search time: 0.002 seconds).
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Ciotti, Anna
125
Cowan, Alexander
125
Sahm, Constantin
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vasp
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125
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