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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2025	/Tc2OCln-2H2O/Tc2OCl10/Tc2OCl10_XC_functional_GGA-PBE/Tc2OCl10_singlet/Tc2OCl10_singlet_closeshell Tc2OCl10_singlet_closeshell	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-73.724764; eV
	12-Nov-2025	/Tc2OCln-2H2O/Tc2OCl10/Tc2OCl10_XC_functional_GGA-PBE/Tc2OCl10_triplet Tc2OCl10_triplet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-74.221212; eV
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo08O35-13H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo08O35-14H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo08O26-2H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo08O26-1H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	16-Jan-2026	/FG_dataset/aromatics/au/111 au-67N1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-239.77713230; eV
	16-Jan-2026	/FG_dataset/group3N/pt/111 pt-37N4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-344.79291560; eV
	16-Jan-2026	/FG_dataset/group3N/pt/111 pt-37N5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-345.34150799; eV
	16-Jan-2026	/FG_dataset/group3N/pt/111 pt-39N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-353.17554016; eV

Results 84491-84500 of 104079 (Search time: 0.059 seconds).