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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Apr-2024	/MASnBr3/orthorhombic/PBEsol HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-127.72864954; eV
	22-Apr-2024	/MASnCl3/pseudo-cubic/PBE Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-55.08458419; eV
	22-Apr-2024	/MASnBr3/orthorhombic/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-107.37388618; eV
	22-Apr-2024	/MASnCl3/pseudo-cubic/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-55.12529808; eV
	15-Jul-2024	/Geom_Opt K₂HPO₄	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1842.90766687; Eh
	15-Jul-2024	/Geom_Opt K₃PO₄	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-2442.25638558; Eh
	15-Jul-2024	/Geom_Opt dtbbpy	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-809.985497833; Eh
	15-Jul-2024	/Geom_Opt HI	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-12.0114830414; Eh
	15-Jul-2024	/Geom_Opt KCl	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1060.19868865; Eh
	15-Jul-2024	/Geom_Opt HBr	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-2572.00655788; Eh

Results 72861-72870 of 104128 (Search time: 0.045 seconds).