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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 Dissociated_MC2_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1695.55657454; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC TSmethox_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1650.48795015; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC2_to_BC Adsorbed_MC2_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1332.60982118; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC BC_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1735.64011761; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt Fdoubleprime_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.35916811; Eh
	11-Apr-2021	/N_sulfonylguanidine n3-i1add-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-1338.52483781; Eh
	5-Feb-2019	PhI-rad-neg	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	SDD; 6-31+G(d,p)	-242.964613548; Eh
	5-Feb-2019	PhCF3	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(d,p)	-569.029781789; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/CC/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-499.8093339; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MC2_to_BC MC2diss+DMC_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1651.46042329; eV

Results 1421-1430 of 104079 (Search time: 0.004 seconds).