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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ag/100 C6H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-199.31206320; eV
	18-Jun-2024	/Transition_states/Ru/0001 2521-2421	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2101-2001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	22-Apr-2024	/MASnI3/orthorhombic/PBEsol Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-212.34798687; eV
	22-Apr-2024	/MASnI3/orthorhombic/PBE HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-246.10890319; eV
	22-Apr-2024	/MASnBr3/pseudo-cubic/PBE HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-63.19486007; eV
	6-Sep-2024	/PBE/PMo P01Mo09O31-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.59296662; Eh
	6-Sep-2024	/PBE/PMo P01Mo09O31-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.63768619; Eh
	25-Jun-2024	/Intermediates/Ni/100 C3H8O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-310.14141829; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H8O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-309.96674115; eV

Results 74581-74590 of 104126 (Search time: 0.046 seconds).