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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-636.0293841; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-559.6117414; Eh
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-COCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-376.88551173; eV
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-483.1424774; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-559.5340631; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution Benzaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-345.719632320; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-849.9664305; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-773.4725162; Eh
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/vacuum TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ	-712.5390967; Eh
	17-Apr-2019	/Methylation_of_MC2_to_MeMC4 TSmethyl_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1650.92054173; eV

Results 20601-20610 of 104510 (Search time: 0.012 seconds).