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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2019	TSpost	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1697.35422489; Eh
	31-Jul-2023	/M_S_SACs/M_tr_C5S1/Pt_tr_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-650.95673254; eV
	31-Jul-2023	/M_S_SACs/M_tr_C5S1/Pt_tr_C5S1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-651.93876426; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-OCCH2-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-862.11535744; eV
	10-Jan-2020	PCa_TMA_M062X_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-3170.26033514; Eh
	28-Aug-2019	Localised-vacancy-4_001-surface_PBEsol+U_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-131876.352993; eV
	10-Jan-2020	propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.224678622671; Eh
	28-Aug-2019	Localised-vacancy-bulk_PBEsol+U_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-175989.249518; eV
	28-Aug-2019	Localised-vacancy-1_001-surface_PBEsol_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-
	30-Aug-2019	NiCOD	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-793.646244644; Eh

Results 19131-19140 of 103542 (Search time: 0.012 seconds).