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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2019	Localised-vacancy-4_001-surface_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-131876.947593; eV
	10-Jan-2020	propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.219430689505; Eh
	28-Aug-2019	Localised-vacancy-bulk_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-175989.510181; eV
	10-Jan-2020	ts2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.379602736796; Eh
	30-Aug-2019	TSCuadduct	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-835.678594430; Eh
	30-Aug-2019	TSpost2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1697.35425345; Eh
	28-Aug-2019	Localised-vacancy-2_001-surface_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-
	28-Aug-2019	Localised-vacancy-1_001-surface_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-
	31-Jul-2023	/M_S_SACs/M_tr_C5S1/Rh_tr_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-652.16767549; eV
	10-Jan-2020	TS2_M062X_tol	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-3170.17665655; Eh

Results 18481-18490 of 103928 (Search time: 0.011 seconds).