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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jan-2020	TS1_M062X_tol	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-3170.16687491; Eh
	28-Aug-2019	Localised-vacancy-5_001-surface_PBEsol+U_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-131876.258127; eV
	28-Aug-2019	Split-vacancy-bulk_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-175989.694581; eV
	10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.135334432510; Eh
	30-Aug-2019	IntprevCu	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-835.696579220; Eh
	30-Aug-2019	TS2Cu	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1905.03178197; Eh
	10-Jan-2020	propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
	30-Aug-2019	TSiso	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1423.30755574; Eh
	24-Apr-2020	Pd111_orth_small-bb	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-119.39080546; eV
	10-Jan-2020	HC_OCO2_n1_M062X_tol	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-3170.21675640; Eh

Results 33261-33270 of 104515 (Search time: 0.02 seconds).