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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Apr-2019	/Methoxycarbonylation_of_MC2_to_BC TSdiss_MC2_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1695.54429922; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC2_to_BC MC2diss+DMC_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1735.32931661; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC2_to_BC BC_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1371.83063289; eV
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts N_N_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-503.582602636; Eh
	28-May-2022	/Ea-CO-CO-coupling-K+-cation Cu(100)-3x3-CO-CO-K+	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-238.81249522; eV
	5-Feb-2019	I5-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-1026.19976515; Eh
	5-Feb-2019	I4-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-783.341498271; Eh
	5-Feb-2019	I2-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-1115.49361201; Eh
	5-Feb-2019	I1-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-872.633539905; Eh
	5-Feb-2019	I3-Cu	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD; 6-31+G(d,p)	-546.547210628; Eh

Results 1431-1440 of 104079 (Search time: 0.005 seconds).