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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/TS TS2_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	CC-PVTZ	-558.816314139; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/TS TS1_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	CC-PVTZ	-558.837663513; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P1/Au_sq_C4P2_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.07388012; eV
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P1/Ag_sq_C4P2_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.23113528; eV
	5-Feb-2019	TS-I4-I5-Ag	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	SDD; 6-31+G(d,p)	-1065.05063153; Eh
	5-Feb-2019	I2-Au	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-1053.87961802; Eh
	5-Feb-2019	I1-Au	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-811.011314609; Eh
	31-Jul-2015	/Aniline/Catalyzed/TBD/TS2_freq TS2-freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-1107.80702412; Eh
	31-Jul-2015	/Aniline/Catalyzed/TBD/Final_Product Final-Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-669.107612504; Eh
	31-Jul-2015	/Aniline/Catalyzed/TBD/TS2_opt TS2-opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-1107.80702412; Eh

Results 691-700 of 104079 (Search time: 0.004 seconds).