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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Apr-2024	/FASnI3/orthorhombic-1/PBE Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-113.15229390; eV
	15-Jul-2024	/Geom_Opt ⁴I_(SqP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1672.72128338; Eh
	15-Jul-2024	/Geom_Opt ²I_THF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1905.26499166; Eh
	15-Jul-2024	/Geom_Opt ⁴I_(Td)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1672.73660271; Eh
	15-Jul-2024	/Geom_Opt ²I_(SqP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1672.75182186; Eh
	6-Sep-2024	/PBE/PMo P02Mo05O23-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.52183505; Eh
	18-Jun-2024	/Transition_states/Ru/0001 2315-2212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Acetic-acid/top_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1129.38923383; eV
	22-Apr-2024	/FASnI3/tetragonal-1/PBEsol Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-116.52920587; eV
	22-Apr-2024	/FASnI3/tetragonal-1/PBEsol SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-117.41917293; eV

Results 74541-74550 of 104126 (Search time: 0.045 seconds).