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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Jun-2020	c00061	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.241187; eV
26-Jun-2020	c00051	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.564496; eV
26-Jun-2020	c00016	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.495063; eV
19-Mar-2026	/VW V01W11O39-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.01550671; Eh
18-Feb-2021	/Ethanol Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.537063573; Eh
29-Oct-2019	ts_am_to_a_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3226.43479010; Eh
29-Oct-2019	ts2_am_alk	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3037.88632158; Eh
29-Oct-2019	ts_am_cycl	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3226.43643597; Eh
26-Jun-2020	c00019	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.513176; eV
26-Jun-2020	c00020	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.499283; eV

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