ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
378
379
380
381
382
383
384
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/111/Ba_3_H2O/slab sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-236.78386324; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/H_ sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-240.07656812; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-240.02395599; eV
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo36O128-34H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo36O128-33H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	12-Nov-2025	/Tc2OCln-2H2O/Tc2OCl8K4_2H2O/Tc2OCl8K4_2H2O_triplet Tc2OCl8K4_2H2O_triplet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-85.095489; eV
	12-Nov-2025	/Tc2OCln-2H2O/Tc2OCl8K4_2H2O/Tc2OCl8K4_2H2O_singlet Tc2OCl8K4_2H2O_singlet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-85.376773; eV
	12-Nov-2025	/Tc2OCln-2H2O/Tc2OCl8K4_2H2O/Tc2OCl8K4_2H2O_seplet Tc2OCl8K4_2H2O_seplet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-84.642133; eV
	12-Nov-2025	/Tc2OCln-2H2O/Tc2OCl8_2H2O/Tc2OCl8_2H2O_seplet Tc2OCl8_seplet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-88.599178; eV
	12-Nov-2025	/Tc2OCln-2H2O/Tc2OCl10K4/Tc2OCl10K4_triplet Tc2OCl10K4_triplet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-71.283787; eV

Results 3801-3810 of 101953 (Search time: 0.005 seconds).