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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jan-2025	OI_Click6c	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6777.879199661; Eh
21-Jan-2025	Click_6a	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-886.2209795850; Eh
20-Feb-2024	/CsSnX3/CsSnI3/Tetragonal PBE-SOC-HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-34.53081420; eV
20-Feb-2024	/CsSnX3/CsSnBr3/Cubic PBE-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-16.05737353; eV
21-Jan-2025	OI_Click6a_ISOMERA	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6699.262921710; Eh
21-Jan-2025	OI_Homocomplex_4b	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6865.166612930; Eh
21-Jan-2025	OI_Homocomplex_4a	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6786.596126736; Eh
21-Jan-2025	OI_Ternary_4a_5	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6699.186208310; Eh
21-Jan-2025	OI_Ternary_4b_5	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6738.468081289; Eh
20-Feb-2024	/CsSnX3/CsSnBr3/Cubic PBEsol	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-16.81440240; eV

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