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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Apr-2019	/Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1711.03250397; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC2_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	-	-1650.46742809; eV
	28-Nov-2017	ss-AuCu-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-167.59318800; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Edoubleprime_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3928.4623508; Eh
	8-Jun-2020	/MC2_to_BC TS2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1374.35387949; eV
	17-Apr-2019	/Methylation_of_TDA_to_MeTDA2 MeTDA2_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1613.40599953; eV
	28-Nov-2017	ss-AuNi-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-178.29968205; eV
	4-Apr-2023	/CoFeII HS_Co(II)-OOH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3727.95724519; Eh
	24-Feb-2020	/PaperStructures/Adducts N_N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-427.816638070; Eh
	24-Feb-2020	/PaperStructures/Adducts A_W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-422.195334037; Eh

Results 20881-20890 of 104510 (Search time: 0.012 seconds).