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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2022	/protodemetalation/opt E_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.37268430; Eh
	11-Apr-2021	/Diels_Alder ma9-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-579.003444250; Eh
	2-Aug-2018	MDsnap_mono_4220	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.31469757; eV
	12-Feb-2019	sa-PdCu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-246.46839046; eV
	4-Jan-2022	/protodemetalation/opt TS3_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.36319653; Eh
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(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	-	-403.90198304; eV
	4-Jan-2022	/protodemetalation/opt F_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.36332127; Eh
	30-Aug-2018	small_basis_D-3-Cl_tet-NiClPhIPhen2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2237.96829722; Eh
	4-Jan-2022	/protodemetalation/opt E_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.38748767; Eh
	2-Aug-2018	MDsnap_mono_4940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.66718295; eV

Results 25761-25770 of 104508 (Search time: 0.015 seconds).